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

• ChemBase编号: 706769
• 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]cc3)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]cc1)C)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-13(5-2)10-24-12-20-8-6-15(27-20)16(17(20)19(24)26)18(25)23(3)11-14-7-9-21-22-14/h6-9,13,15-17H,4-5,10-12H2,1-3H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
• InChIKey: GGENYCVHNPDBJX-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0394496
• LogD (pH = 7.4): 1.0395073
• Log P: 1.039508
• 摩尔折射率: 102.2911 cm^3
• 极化性: 39.150997 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: 1.85
• LOG S: -3.21
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7