(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 857425
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H34N4/c1-4-8-18-14-24(15-19(18)23(2)3)13-16-11-21-20(22-12-16)17-9-6-5-7-10-17/h11-12,17-19H,4-10,13-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: JFMUBQUTZVMQHY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07878917
• LogD (pH = 7.4): 1.418402
• Log P: 3.745727
• 摩尔折射率: 101.2957 cm^3
• 极化性: 39.54154 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.8
• LOG S: -2.99
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6