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

• ChemBase编号: 490321
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: C12C(C(=O)N(Cc3nccs3)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(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O4S/c1-19(9-12-18-5-8-25-12)15(21)13-11-3-4-17(24-11)10-20(6-7-23-2)16(22)14(13)17/h3-5,8,11,13-14H,6-7,9-10H2,1-2H3/t11-,13?,14?,17-/m0/s1
• InChIKey: DYJJAEADKSWMOQ-JQLKTRHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.362432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7947984
• LogD (pH = 7.4): -0.7946071
• Log P: -0.79460466
• 摩尔折射率: 91.7586 cm^3
• 极化性: 35.379673 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: 0.54
• LOG S: -1.68
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6