(1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 435316
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)OC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-27-18-10-14(7-9-22-18)19(25)23-11-15-5-6-17(13-23)24(20(15)26)12-16-4-2-3-8-21-16/h2-4,7-10,15,17H,5-6,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: GQMMIFNEYTWBPC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxypyridine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methoxyisonicotinoyl)-6-(pyridin-2-ylmethyl)-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): 0.8185965
• LogD (pH = 7.4): 0.8360667
• Log P: 0.8362944
• 摩尔折射率: 99.0278 cm^3
• 极化性: 37.988655 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.18
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4