(1S,6R)-9-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 794852
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cnc(nc1)c1occc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H20N4O2/c1-20-11-14-5-4-13(7-16(20)22)21(14)10-12-8-18-17(19-9-12)15-3-2-6-23-15/h2-3,6,8-9,13-14H,4-5,7,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: HHNAGUIFSYSBML-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8938793
• LogD (pH = 7.4): -0.12954389
• Log P: 1.1028287
• 摩尔折射率: 96.379 cm^3
• 极化性: 33.54586 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.87
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3