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

• ChemBase编号: 768104
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C12C(C(=O)N(Cc3ncccc3C)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(Cc1ncccc1C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-5-4-8-21-14(13)11-22(2)18(24)16-15-6-7-20(27-15)12-23(9-10-26-3)19(25)17(16)20/h4-8,15-17H,9-12H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: DBGANZCNJXEIJX-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-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-[(3-methylpyridin-2-yl)methyl]-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-[(3-methylpyridin-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.36358
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20642637
• LogD (pH = 7.4): -0.15011427
• Log P: -0.14934301
• 摩尔折射率: 99.5853 cm^3
• 极化性: 38.387337 Å^3
• 极化表面积: 71.97 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: 0.25
• LOG S: -0.74
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6