(1R,5S,6R,7S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 631805
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)Nc1n2c(nc1)CCCC2)C=C3)C(C)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C(C)C)O2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O3/c1-11(2)23-10-19-7-6-12(26-19)15(16(19)18(23)25)17(24)21-14-9-20-13-5-3-4-8-22(13)14/h6-7,9,11-12,15-16H,3-5,8,10H2,1-2H3,(H,21,24)/t12-,15-,16+,19-/m0/s1
• InChIKey: IQWMGBIWMVUARW-XJTZBENFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*,7R*,7aS*)-2-isopropyl-1-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.366928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32620132
• LogD (pH = 7.4): 0.32206365
• Log P: 0.35234728
• 摩尔折射率: 96.438 cm^3
• 极化性: 36.444195 Å^3
• 极化表面积: 76.46 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: 1.4
• LOG S: -2.99
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3