N-methyl-1-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 660461
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(C(=O)N(CC2CN(c3ccccc3)CC2)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C23H28N2O/c1-18-8-10-20(11-9-18)23(13-14-23)22(26)24(2)16-19-12-15-25(17-19)21-6-4-3-5-7-21/h3-11,19H,12-17H2,1-2H3
• InChIKey: FNLTTZGLDCJXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-1-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: N-methyl-1-(4-methylphenyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.224097
• LogD (pH = 7.4): 4.3733373
• Log P: 4.3756146
• 摩尔折射率: 107.3635 cm^3
• 极化性: 41.019615 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5