N-[(3S,4R)-4-(4-methylphenyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 315195
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2nc(ccc2)C)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)c1cccc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-6-8-16(9-7-14)18-12-25(13-20(18)24-21(26)17-10-11-17)22(27)19-5-3-4-15(2)23-19/h3-9,17-18,20H,10-13H2,1-2H3,(H,24,26)/t18-,20+/m0/s1
• InChIKey: DSDCIVMORGJXOU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.447109
• LogD (pH = 7.4): 2.447195
• Log P: 2.447196
• 摩尔折射率: 103.9044 cm^3
• 极化性: 39.873318 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: 1.92
• LOG S: -3.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4