N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 482838
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c[nH]cc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1cc[nH]c1
• InChI: InChI=1S/C20H23N3O2/c1-13-2-4-14(5-3-13)17-11-23(20(25)16-8-9-21-10-16)12-18(17)22-19(24)15-6-7-15/h2-5,8-10,15,17-18,21H,6-7,11-12H2,1H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: HHRONJXUBVOOLQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1H-pyrrol-3-ylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.644208
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.227532
• LogD (pH = 7.4): 2.2275321
• Log P: 2.2275321
• 摩尔折射率: 96.6006 cm^3
• 极化性: 36.713734 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4