1-[(1R,5R)-6-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 404836
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3cnc(c4c(OC)cccc4)nc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15(26)24-11-16-7-8-18(14-24)25(12-16)13-17-9-22-21(23-10-17)19-5-3-4-6-20(19)27-2/h3-6,9-10,16,18H,7-8,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FYCBOLLWGTUEIM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 115.282 cm^3
• 极化性: 41.026165 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43699953
• LogD (pH = 7.4): 1.299574
• Log P: 1.841986