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

• ChemBase编号: 426091
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(NC(=O)C)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-16(26)23-19-9-5-17(6-10-19)13-25-14-21(22(15-25)24(2)3)18-7-11-20(27-4)12-8-18/h5-12,21-22H,13-15H2,1-4H3,(H,23,26)/t21-,22+/m0/s1
• InChIKey: BQNHPDINENQZHG-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0781327
• LogD (pH = 7.4): 0.32911348
• Log P: 2.5746555
• 摩尔折射率: 111.024 cm^3
• 极化性: 42.464386 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6