1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 534215
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)21-15-25(14-20(21)17-10-12-19(27-4)13-11-17)22(26)16-24(3)18-8-6-5-7-9-18/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: HLWJKNWDWPCCFN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[methyl(phenyl)amino]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.569336
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25581214
• LogD (pH = 7.4): 1.4949245
• Log P: 2.6219852
• 摩尔折射率: 109.7471 cm^3
• 极化性: 42.16758 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6