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

• ChemBase编号: 856361
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C23H28N2O2/c1-16-7-9-17(10-8-16)20-14-25(13-19-5-3-4-6-22(19)27-2)15-21(20)24-23(26)18-11-12-18/h3-10,18,20-21H,11-15H2,1-2H3,(H,24,26)/t20-,21+/m0/s1
• InChIKey: VJADFCCAXLLKIQ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89356714
• LogD (pH = 7.4): 2.663791
• Log P: 3.6333811
• 摩尔折射率: 107.9759 cm^3
• 极化性: 42.065365 Å^3
• 极化表面积: 41.57 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: 3.4
• LOG S: -4.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6