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

• ChemBase编号: 833168
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCn1nccc1)CC)C=C3)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)CCn1cccn1
• InChI: InChI=1S/C20H28N4O3/c1-5-22(11-12-23-10-6-9-21-23)17(25)15-14-7-8-20(27-14)13-24(19(2,3)4)18(26)16(15)20/h6-10,14-16H,5,11-13H2,1-4H3/t14-,15?,16?,20-/m0/s1
• InChIKey: TVNSOLMACAJNAB-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-N-ethyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-tert-butyl-N-ethyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-tert-butyl-N-ethyl-1-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.342514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4361543
• LogD (pH = 7.4): 0.43628538
• Log P: 0.43628705
• 摩尔折射率: 113.1137 cm^3
• 极化性: 39.153183 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6