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

• ChemBase编号: 644291
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)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(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-12-8-13(22-21-12)9-23(5)17(25)15-14-6-7-20(27-14)11-24(10-19(2,3)4)18(26)16(15)20/h6-8,14-16H,9-11H2,1-5H3,(H,21,22)/t14-,15?,16?,20-/m0/s1
• InChIKey: FSAREJSGBIDQNK-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72776926
• LogD (pH = 7.4): 0.7279308
• Log P: 0.7279329
• 摩尔折射率: 102.6369 cm^3
• 极化性: 39.074093 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.6
• LOG S: -3.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5