6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C23H28N2O4
PTK: 396.4794
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
396.4794
Monoisotopic mass
396.204907394
InChI
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
InChI Key
InChIKey=NMOUMGFCBOWPAB-RZUBCFFCSA-N
IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
Traditional IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
SMILES
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1
Độ hòa tan
1.06e-02 g/l
logP
1.19
logS
-4.6
pKa (strongest acidic)
4.5
pKa (Strongest Basic)
12.87
PSA
116.63 Å2
Refractivity
122.01 m3·mol-1
Polarizability
44.84 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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