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

• ChemBase编号: 758316
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H28N2O/c1-13(2)10-21-11-17(15-6-4-14(3)5-7-15)18(12-21)20-19(22)16-8-9-16/h4-7,13,16-18H,8-12H2,1-3H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: HWPDBIDVSPSYGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methylpropyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(2-methylpropyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-isobutyl-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.982286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0930179
• LogD (pH = 7.4): 1.6699997
• Log P: 3.3108823
• 摩尔折射率: 90.6443 cm^3
• 极化性: 35.484005 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.29
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5