N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 787178
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-16-4-7-18(8-5-16)20-14-26(15-21(20)25-23(28)19-9-10-19)22(27)11-6-17-3-2-12-24-13-17/h2-5,7-8,12-13,19-21H,6,9-11,14-15H2,1H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: AKQOBVQWZNKUGM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.39789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2627978
• LogD (pH = 7.4): 2.3533874
• Log P: 2.3547096
• 摩尔折射率: 108.3373 cm^3
• 极化性: 42.00151 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.68