(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 766363
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-27-18-10-15(7-9-22-18)19(25)24-12-14-5-6-16(24)13-23(11-14)20(26)17-4-2-3-8-21-17/h2-4,7-10,14,16H,5-6,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: JCIKXAGQSHFSLU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyisonicotinoyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.156764
• LogD (pH = 7.4): 1.156804
• Log P: 1.1568044
• 摩尔折射率: 99.8339 cm^3
• 极化性: 37.785683 Å^3
• 极化表面积: 75.63 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: 0.35
• LOG S: -3.48
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3