Crc200 (Chiron-Behring)
Thuốc Gốc
Small Molecule
CTHH: C29H39N5O7S
PTK: 601.714
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H39N5O7S
Phân tử khối
601.714
Monoisotopic mass
601.257019317
InChI
InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m1/s1
InChI Key
InChIKey=ZOXOKTJHZSUHRJ-PKTZIBPZSA-N
IUPAC Name
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-[(4-methoxy-2,3,6-trimethylbenzene)sulfonamido]propanoic acid
Traditional IUPAC Name
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid
SMILES
COC1=CC(C)=C(C(C)=C1C)S(=O)(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1
Độ hòa tan
1.94e-02 g/l
logP
0.48
logS
-4.5
pKa (strongest acidic)
3.72
pKa (Strongest Basic)
11.47
PSA
191.98 Å2
Refractivity
168.66 m3·mol-1
Polarizability
62.43 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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