(3S,4S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 562413
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C20H26N2O3S/c1-13(2)25-18-12-22(11-17(18)23)20(24)15-4-6-16(7-5-15)21-10-19-14(3)8-9-26-19/h4-9,13,17-18,21,23H,10-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: ZVLYTSHUDSJZEV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.87868
• LogD (pH = 7.4): 2.8791013
• Log P: 2.879107
• 摩尔折射率: 105.5419 cm^3
• 极化性: 39.631104 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6