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

• ChemBase编号: 847355
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H34N4/c1-15(2)18-13-24(14-19(18)23(3)4)12-16-10-21-20(22-11-16)17-8-6-5-7-9-17/h10-11,15,17-19H,5-9,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: YRSYUGOIUXDGBQ-RBUKOAKNSA-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-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08709365
• LogD (pH = 7.4): 1.2757868
• Log P: 3.6334188
• 摩尔折射率: 101.2433 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5