(1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 423407
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)c1ncccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-27-9-8-25-17-6-5-16(20(25)26)13-24(14-17)12-15-10-22-19(23-11-15)18-4-2-3-7-21-18/h2-4,7,10-11,16-17H,5-6,8-9,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: VZJCLLKJXZJINH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2153735
• LogD (pH = 7.4): 0.5376148
• Log P: 1.13471
• 摩尔折射率: 112.7354 cm^3
• 极化性: 40.150635 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.39
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6