(1S,6R)-3-methyl-4-oxo-N-(6-phenoxypyridin-3-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 390365
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-23-13-16-9-8-15(11-19(23)25)24(16)20(26)22-14-7-10-18(21-12-14)27-17-5-3-2-4-6-17/h2-7,10,12,15-16H,8-9,11,13H2,1H3,(H,22,26)/t15-,16+/m1/s1
• InChIKey: OLFQVDSJSUTQGE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-4-oxo-N-(6-phenoxypyridin-3-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-4-oxo-N-(6-phenoxypyridin-3-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-4-oxo-N-(6-phenoxypyridin-3-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.300942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9110334
• LogD (pH = 7.4): 1.911042
• Log P: 1.9110473
• 摩尔折射率: 101.1005 cm^3
• 极化性: 38.43455 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3