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

• ChemBase编号: 860855
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(C(=O)N(Cc3c(n(nc3)C)C)C)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-12-13(9-20-22(12)3)10-21(2)17(24)15-14-5-6-19(27-14)11-23(7-8-26-4)18(25)16(15)19/h5-6,9,14-16H,7-8,10-11H2,1-4H3/t14-,15?,16?,19-/m0/s1
• InChIKey: AAMHMOBCBLPNRH-QAVIERHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.365551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8993813
• LogD (pH = 7.4): -0.8991455
• Log P: -0.8991425
• 摩尔折射率: 111.2763 cm^3
• 极化性: 37.886536 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -1.89
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6