(3R,4R)-N-cyclohexyl-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 577580
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C16H31N3O2/c1-3-18(2)9-13-10-19(11-14(13)12-20)16(21)17-15-7-5-4-6-8-15/h13-15,20H,3-12H2,1-2H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: KCLQTMCKJAAPRG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-cyclohexyl-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-cyclohexyl-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-cyclohexyl-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8622103
• LogD (pH = 7.4): -1.5609785
• Log P: 0.5175187
• 摩尔折射率: 85.4663 cm^3
• 极化性: 33.233402 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: 1.35
• LOG S: -2.52
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5