(1s,4s)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 718993
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(Cc2cc(cc(c2)C)C)CC(CNC(=O)[C@@H]2CC[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCC1CCN(C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N2O2/c1-15-9-16(2)11-18(10-15)14-23-8-7-17(13-23)12-22-21(25)19-3-5-20(24)6-4-19/h9-11,17,19-20,24H,3-8,12-14H2,1-2H3,(H,22,25)/t17?,19-,20+
• InChIKey: CPBFJNNGQDMOAF-CTXDPNEZSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-{[1-(3,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.098637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.54874593
• LogD (pH = 7.4): 0.916201
• Log P: 2.7558823
• 摩尔折射率: 102.4986 cm^3
• 极化性: 39.69467 Å^3
• 极化表面积: 52.57 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: 2.09
• LOG S: -3.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5