(1R,7S)-N-methyl-3-(3-methylbutyl)-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: 685016
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1cccn1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)6-10-23-13-20-7-5-15(27-20)16(17(20)19(23)26)18(25)22(3)11-12-24-9-4-8-21-24/h4-5,7-9,14-17H,6,10-13H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: OLLNJBVRRWINIR-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-(3-methylbutyl)-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)-N-methyl-3-(3-methylbutyl)-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*)-N-methyl-2-(3-methylbutyl)-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: 16.384237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63630486
• LogD (pH = 7.4): 0.63643587
• Log P: 0.6364376
• 摩尔折射率: 112.9817 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7