(1S,6R)-3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 493334
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(N2C[C@H]3N[C@@H](CC2)CC3)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CC[C@@H]2N[C@H](C1)CC2)N1CCCC1
• InChI: InChI=1S/C17H27N5/c1-12-13(2)18-17(21-8-3-4-9-21)20-16(12)22-10-7-14-5-6-15(11-22)19-14/h14-15,19H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: STAXNBJXXPDYFU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1926222
• LogD (pH = 7.4): -0.5474126
• Log P: 2.6390188
• 摩尔折射率: 91.5149 cm^3
• 极化性: 33.937225 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.09
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2