(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 859054
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccncc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O/c1-21(2)19-14-22(12-15-8-10-20-11-9-15)13-18(19)16-4-6-17(23-3)7-5-16/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: UHZDUKOLHOAJGM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4645373
• LogD (pH = 7.4): 0.034271263
• Log P: 2.1192727
• 摩尔折射率: 94.0041 cm^3
• 极化性: 36.699062 Å^3
• 极化表面积: 28.6 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: 1.39
• LOG S: -0.35
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5