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

• ChemBase编号: 369597
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCOC)C=C3)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N3O4/c1-22(10-7-14-5-3-4-9-21-14)18(24)16-15-6-8-20(27-15)13-23(11-12-26-2)19(25)17(16)20/h3-6,8-9,15-17H,7,10-13H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: MFNIRMNUUPCNRN-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37147
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46972507
• LogD (pH = 7.4): -0.4263361
• Log P: -0.42575166
• 摩尔折射率: 99.2435 cm^3
• 极化性: 38.46305 Å^3
• 极化表面积: 71.97 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: 0.21
• LOG S: -0.69
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7