1-[(1S,5R)-6-(2,6-dimethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 414720
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-15(7-12(2)18-11)17(22)20-9-14-4-5-16(20)10-19(8-14)13(3)21/h6-7,14,16H,4-5,8-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: BRGGHBVLHIFNAP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,6-dimethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,6-dimethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2,6-dimethylisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11131084
• LogD (pH = 7.4): -0.040576495
• Log P: -0.03959378
• 摩尔折射率: 84.0986 cm^3
• 极化性: 32.130127 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1