(1S,6R)-9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 429521
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2/c23-15-7-13-1-2-14(10-19-15)22(13)17(24)12-8-20-16(21-9-12)11-3-5-18-6-4-11/h3-6,8-9,13-14H,1-2,7,10H2,(H,19,23)/t13-,14+/m1/s1
• InChIKey: WEKFOLDFACQOKI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.746609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.107197374
• LogD (pH = 7.4): -0.10528052
• Log P: -0.10525583
• 摩尔折射率: 97.2636 cm^3
• 极化性: 33.418346 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.15
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 2