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

• ChemBase编号: 686509
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C22H30N4O2/c1-27-10-9-26-15-17-7-8-19(26)16-25(13-17)14-18-11-23-22(24-12-18)20-5-3-4-6-21(20)28-2/h3-6,11-12,17,19H,7-10,13-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: TZGGLTVLFGERTH-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9358873
• LogD (pH = 7.4): 0.7373661
• Log P: 2.4098432
• 摩尔折射率: 122.0543 cm^3
• 极化性: 43.886658 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.4
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7