(1S,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723168
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H30N4/c1-22-11-15-7-8-18(14-22)23(12-15)13-16-9-20-19(21-10-16)17-5-3-2-4-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18+/m0/s1
• InChIKey: KDJJFRITNDCKCY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-methyl-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): -1.0684909
• LogD (pH = 7.4): 0.6888372
• Log P: 2.8575683
• 摩尔折射率: 94.9631 cm^3
• 极化性: 36.96092 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3