(1R,5S,8S)-N,N-dimethyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 624457
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C17H28N4/c1-12(2)17-18-7-13(8-19-17)9-21-10-14-5-6-15(11-21)16(14)20(3)4/h7-8,12,14-16H,5-6,9-11H2,1-4H3/t14-,15+,16+
• InChIKey: YUIVLWJFDBPXDW-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N,N-dimethyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3437135
• LogD (pH = 7.4): -0.78695464
• Log P: 2.1991093
• 摩尔折射率: 87.5725 cm^3
• 极化性: 34.00633 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4