4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 408025
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(C#N)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C21H25N3O/c1-23(2)21-15-24(13-17-6-4-16(12-22)5-7-17)14-20(21)18-8-10-19(25-3)11-9-18/h4-11,20-21H,13-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: GTDIODJRQLOASB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38400054
• LogD (pH = 7.4): 1.1048218
• Log P: 3.1930413
• 摩尔折射率: 101.8826 cm^3
• 极化性: 39.43335 Å^3
• 极化表面积: 39.5 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.88
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5