(3S,4S)-N-(4-butylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 494847
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCC)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-4-5-16-6-8-17(9-7-16)21-20(26)24-14-18(19(25)15-24)23-12-10-22(2)11-13-23/h6-9,18-19,25H,3-5,10-15H2,1-2H3,(H,21,26)/t18-,19-/m0/s1
• InChIKey: CQXPWAJPPPGJMK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-butylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-butylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-butylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.589789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.066519946
• LogD (pH = 7.4): 1.6822249
• Log P: 2.2955616
• 摩尔折射率: 105.9682 cm^3
• 极化性: 40.5781 Å^3
• 极化表面积: 59.05 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: 0.97
• LOG S: -2.66
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5