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

• ChemBase编号: 642814
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-22-15-6-5-14(18(22)24)11-23(12-15)10-13-8-20-17(21-9-13)16-4-2-3-7-19-16/h2-4,7-9,14-15H,5-6,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: WPARVCMCRWJWMY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2247496
• LogD (pH = 7.4): 0.55049044
• Log P: 1.2537758
• 摩尔折射率: 101.6919 cm^3
• 极化性: 35.77442 Å^3
• 极化表面积: 62.22 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: 0.59
• LOG S: -2.06
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3