(1R,5R)-6-(cyclopropylmethyl)-3-(trimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 355068
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C18H28N4/c1-12-13(2)19-14(3)20-18(12)22-10-16-6-7-17(11-22)21(9-16)8-15-4-5-15/h15-17H,4-11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: WTIPRKJBYCBQQQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(trimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(trimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(2,5,6-trimethyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1113489
• LogD (pH = 7.4): 1.2619158
• Log P: 3.2324462
• 摩尔折射率: 91.535 cm^3
• 极化性: 34.56686 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.85
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3