(1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 729917
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12C(C(=O)N(Cc3ncccc3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H27N3O3/c1-20(2,3)12-24-13-21-9-8-15(27-21)16(17(21)19(24)26)18(25)23(4)11-14-7-5-6-10-22-14/h5-10,15-17H,11-13H2,1-4H3/t15-,16?,17?,21-/m0/s1
• InChIKey: JXNCEOXWJAEPGF-IPBYYYPYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-N-methyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.37457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98881567
• LogD (pH = 7.4): 1.0062875
• Log P: 1.0065151
• 摩尔折射率: 101.6429 cm^3
• 极化性: 39.58378 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5