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

• ChemBase编号: 514065
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)N(C)C)Cc1ncccc1
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-22-9-15(10-23-20)11-25-12-16-6-7-18(14-25)26(19(16)27)13-17-5-3-4-8-21-17/h3-5,8-10,16,18H,6-7,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FXBRBTLEBOZFPN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-6-(2-pyridinylmethyl)-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): -0.38639498
• LogD (pH = 7.4): 0.9810155
• Log P: 1.1239045
• 摩尔折射率: 105.1178 cm^3
• 极化性: 39.904182 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.11
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5