(3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 581275
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NC2(CC2)Cc2c(C)cccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-16-6-2-3-7-17(16)13-22(8-9-22)24-20(26)18-12-19(15-23-14-18)21(27)25-10-4-5-11-25/h2-3,6-7,18-19,23H,4-5,8-15H2,1H3,(H,24,26)/t18-,19-/m1/s1
• InChIKey: CAKTYFLXZYUEAY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[1-(2-methylbenzyl)cyclopropyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.694081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2414166
• LogD (pH = 7.4): 0.23469223
• Log P: 1.7936211
• 摩尔折射率: 106.3923 cm^3
• 极化性: 41.472095 Å^3
• 极化表面积: 61.44 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: 1.89
• LOG S: -3.51
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5