N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 782644
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)c2cc(Cl)cnc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-13-2-4-14(5-3-13)18-11-25(12-19(18)24-20(26)15-6-7-15)21(27)16-8-17(22)10-23-9-16/h2-5,8-10,15,18-19H,6-7,11-12H2,1H3,(H,24,26)/t18-,19+/m0/s1
• InChIKey: PBUALCGJVGLSCX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(5-chloropyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(5-chloro-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.526952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.533943
• LogD (pH = 7.4): 2.5340192
• Log P: 2.5340202
• 摩尔折射率: 104.4897 cm^3
• 极化性: 40.003796 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4