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

• ChemBase编号: 553300
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c22-15-7-13-1-2-14(10-17-15)21(13)11-12-8-18-16(19-9-12)20-3-5-23-6-4-20/h8-9,13-14H,1-7,10-11H2,(H,17,22)/t13-,14+/m1/s1
• InChIKey: HWOSGPFPEWKWFR-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5247707
• LogD (pH = 7.4): -0.7522772
• Log P: 0.04499781
• 摩尔折射率: 87.1294 cm^3
• 极化性: 33.045208 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.26
• LOG S: -2.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3