2-Acetyl-Protoporphyrin Ix
Thuốc Gốc
Small Molecule
CTHH: C34H34FeN4O5
PTK: 634.503
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H34FeN4O5
Phân tử khối
634.503
Monoisotopic mass
634.187862351
InChI
InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1
InChI Key
InChIKey=JCECKEHNPXVLGS-SJHVGCKASA-N
IUPAC Name
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
Traditional IUPAC Name
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
SMILES
CC1=C2C=C3[C@@H](C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe@@]6(N34)N78)C(CCC(O)=O)=C5C
Độ hòa tan
1.05e+00 g/l
logP
-2.5
logS
-2.8
pKa (strongest acidic)
3.14
pKa (Strongest Basic)
10.31
PSA
109.48 Å2
Refractivity
174.59 m3·mol-1
Polarizability
70.76 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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