4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyr
Thuốc Gốc
Small Molecule
CTHH: C25H38N3O10P
PTK: 571.5571
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
571.5571
Monoisotopic mass
571.229480963
InChI
InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m1/s1
InChI Key
InChIKey=JSBQUMXQEBZYPW-OAQYLSRUSA-N
IUPAC Name
(4R)-4-{[(carboxymethyl)({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid
Traditional IUPAC Name
(4R)-4-{[carboxymethyl({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid
SMILES
CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(O)=O)NC(=O)N(CC(O)=O)CC1=CC=C(OP(O)(O)=O)C=C1
Độ hòa tan
3.21e-03 g/l
logP
1.81
logS
-5.2
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
-2.5
PSA
194.01 Å2
Refractivity
139.39 m3·mol-1
Polarizability
56.77 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-4
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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