(1s,4s)-N-({1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 395954
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(Cc2c(c(F)ccc2)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)Cc1cccc(c1C)F
• InChI: InChI=1S/C20H29FN2O2/c1-14-17(3-2-4-19(14)21)13-23-10-9-15(12-23)11-22-20(25)16-5-7-18(24)8-6-16/h2-4,15-16,18,24H,5-13H2,1H3,(H,22,25)/t15?,16-,18+
• InChIKey: QJKXLSFRIWAHJP-DNEXCBDKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-({1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-({1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-{[1-(3-fluoro-2-methylbenzyl)pyrrolidin-3-yl]methyl}-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.286147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57779706
• LogD (pH = 7.4): 1.1505597
• Log P: 2.3851628
• 摩尔折射率: 97.6738 cm^3
• 极化性: 37.587303 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: 1.68
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5