2-[(4aR,7aS)-4-[3-(1-methylcyclopropyl)propanoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 556362
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC3(CC3)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C17H29N3O4S/c1-17(6-7-17)5-4-15(21)20-9-8-19(10-16(22)18(2)3)13-11-25(23,24)12-14(13)20/h13-14H,4-12H2,1-3H3/t13-,14+/m1/s1
• InChIKey: BUVHQUQTCXTEQE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[3-(1-methylcyclopropyl)propanoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[3-(1-methylcyclopropyl)propanoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-[(4aR*,7aS*)-4-[3-(1-methylcyclopropyl)propanoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1341001
• LogD (pH = 7.4): -1.1246413
• Log P: -1.1245193
• 摩尔折射率: 94.0022 cm^3
• 极化性: 38.038387 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.49
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5