(1S,5R)-3-(2,6-dimethoxypyridine-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 849151
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H21N3O4/c1-18-11-5-4-10(15(18)20)8-19(9-11)16(21)12-6-7-13(22-2)17-14(12)23-3/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: QIMGSICHGNQNSI-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,6-dimethoxypyridine-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,6-dimethoxypyridine-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-6-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): 0.6848049
• LogD (pH = 7.4): 0.6848081
• Log P: 0.6848081
• 摩尔折射率: 83.871 cm^3
• 极化性: 31.870373 Å^3
• 极化表面积: 71.97 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: 1.03
• LOG S: -2.41
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3