(2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 835530
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1([C@H](C(=O)NC2(CC2)Cc2cc(ccc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O/c1-16-4-2-5-17(14-16)15-21(9-10-21)23-20(25)19-6-3-13-24(19)18-7-11-22-12-8-18/h2,4-5,14,18-19,22H,3,6-13,15H2,1H3,(H,23,25)/t19-/m0/s1
• InChIKey: YZDJLRHXBRIZNT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.621938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6088572
• LogD (pH = 7.4): -0.632888
• Log P: 2.2622871
• 摩尔折射率: 101.7439 cm^3
• 极化性: 39.96302 Å^3
• 极化表面积: 44.37 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: 2.17
• LOG S: -3.54
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5