(4aS,7aR)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 423176
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CN(C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-13(2)9-20-7-8-21(16-12-26(23,24)11-15(16)20)18(22)17-6-5-14(25-17)10-19(3)4/h5-6,13,15-16H,7-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: VQOVMJVKVPITRT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9357457
• LogD (pH = 7.4): 0.035376206
• Log P: 0.064196475
• 摩尔折射率: 100.4774 cm^3
• 极化性: 39.78365 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.72
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 5