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

• ChemBase编号: 478162
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C22H29N3O2S/c1-16-9-12-28-21(16)13-23-18-7-5-17(6-8-18)22(27)25-14-19(20(26)15-25)24-10-3-2-4-11-24/h5-9,12,19-20,23,26H,2-4,10-11,13-15H2,1H3/t19-,20-/m0/s1
• InChIKey: LCTIHNKNOGWTBX-PMACEKPBSA-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-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35536808
• LogD (pH = 7.4): 2.1295352
• Log P: 3.0217102
• 摩尔折射率: 115.4921 cm^3
• 极化性: 43.40643 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.0
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5