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

• ChemBase编号: 393617
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3/c1-3-24-12-18(22)21-10-16(14-6-4-13(2)5-7-14)17(11-21)20-19(23)15-8-9-15/h4-7,15-17H,3,8-12H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: PBOXJIIHAUBPAW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.637838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4761599
• LogD (pH = 7.4): 1.47616
• Log P: 1.47616
• 摩尔折射率: 92.3733 cm^3
• 极化性: 35.846226 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6