(3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 786829
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2,26)10-9-16-7-6-8-17(13-16)20(25)23-14-18(19(24)15-23)22-11-4-3-5-12-22/h6-8,13,18-19,24,26H,3-5,9-12,14-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: KDOGYGWQJYWSMF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.139746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5746325
• LogD (pH = 7.4): 1.1994998
• Log P: 2.061188
• 摩尔折射率: 103.9835 cm^3
• 极化性: 40.171036 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.46
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5