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

• ChemBase编号: 601924
• 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(CCc1c[nH]nc1)C
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-13(2)5-9-24-12-20-7-4-15(27-20)16(17(20)19(24)26)18(25)23(3)8-6-14-10-21-22-11-14/h4,7,10-11,13,15-17H,5-6,8-9,12H2,1-3H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
• InChIKey: MFYBVFFHAGDXGM-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-4-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-(1H-pyrazol-4-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-4-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72403395
• LogD (pH = 7.4): 0.7241731
• Log P: 0.724175
• 摩尔折射率: 103.0443 cm^3
• 极化性: 39.15186 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.73
• LOG S: -3.21
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7