(1S,6R)-9-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 725165
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H21N3O4/c1-17-9-12-6-5-11(8-14(17)20)19(12)15(21)10-18-7-3-4-13(23-2)16(18)22/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: XCIJDMVLGHMRSF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 16.20675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.065854
• LogD (pH = 7.4): -1.065854
• Log P: -1.065854
• 摩尔折射率: 84.6728 cm^3
• 极化性: 31.923378 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.28
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3