N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 323986
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2[nH]ccc2)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)c1[nH]ccc1
• InChI: InChI=1S/C20H23N3O2/c1-13-4-6-14(7-5-13)16-11-23(20(25)17-3-2-10-21-17)12-18(16)22-19(24)15-8-9-15/h2-7,10,15-16,18,21H,8-9,11-12H2,1H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: XBTLLINUHLBMBL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1H-pyrrol-2-ylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.750463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1475332
• LogD (pH = 7.4): 2.1475332
• Log P: 2.1475332
• 摩尔折射率: 96.4781 cm^3
• 极化性: 36.71429 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: 0.51
• LOG S: -2.1
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4