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

• ChemBase编号: 525952
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCOC)C=C3)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-21(7-5-13-10-20-22(2)11-13)17(24)15-14-4-6-19(27-14)12-23(8-9-26-3)18(25)16(15)19/h4,6,10-11,14-16H,5,7-9,12H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: GOWIWNSYHLZZOP-QAVIERHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.371534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81014466
• LogD (pH = 7.4): -0.8100439
• Log P: -0.8100426
• 摩尔折射率: 110.8816 cm^3
• 极化性: 37.963802 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.84
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7