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

• ChemBase编号: 774571
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H22N4O3/c1-13-8-18(25)17(9-22-13)20(27)24-11-14-2-3-16(24)12-23(10-14)19(26)15-4-6-21-7-5-15/h4-9,14,16H,2-3,10-12H2,1H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: VDBNIFUEMFVKMN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-4-one
• 别名: 5-{[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.122465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01877171
• LogD (pH = 7.4): -0.015964823
• Log P: -0.015920956
• 摩尔折射率: 101.7817 cm^3
• 极化性: 37.824924 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.69
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2