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

• ChemBase编号: 577627
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H25N3/c1-15-6-8-17(9-7-15)18-13-22(14-19(18)21(2)3)12-16-5-4-10-20-11-16/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: KHVCPBVPABGNRM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82641685
• LogD (pH = 7.4): 0.63950634
• Log P: 2.7903655
• 摩尔折射率: 92.5821 cm^3
• 极化性: 35.98068 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -0.7
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4