(1S,5R)-6-(2-methoxyethyl)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 663737
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-5-3-4-6-21(17)22-23-11-19(12-24-22)14-25-13-18-7-8-20(16-25)26(15-18)9-10-27-2/h3-6,11-12,18,20H,7-10,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: RVVDDHDUVHBPNL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24430193
• LogD (pH = 7.4): 1.4260147
• Log P: 3.105734
• 摩尔折射率: 120.6323 cm^3
• 极化性: 43.148018 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6