(3S,4R)-N,N-dimethyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 792966
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)c1c(C)cccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4/c1-15(2)19-13-25(14-20(19)24(4)5)12-17-10-22-21(23-11-17)18-9-7-6-8-16(18)3/h6-11,15,19-20H,12-14H2,1-5H3/t19-,20+/m0/s1
• InChIKey: WUMACGJBFIPGBD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14023782
• LogD (pH = 7.4): 1.5810463
• Log P: 4.0006504
• 摩尔折射率: 115.869 cm^3
• 极化性: 41.384014 Å^3
• 极化表面积: 32.26 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: 3.38
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5