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

• ChemBase编号: 474907
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)CC1CCC1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC1CCC1
• InChI: InChI=1S/C20H28N2O/c1-14-5-7-16(8-6-14)18-12-22(11-15-3-2-4-15)13-19(18)21-20(23)17-9-10-17/h5-8,15,17-19H,2-4,9-13H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: ZCGJTTDAXZAAAL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.906161
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.034928065
• LogD (pH = 7.4): 1.5682745
• Log P: 3.2917252
• 摩尔折射率: 93.4431 cm^3
• 极化性: 36.593674 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: 3.44
• LOG S: -4.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5