(4aR,7aS)-4-[3-(benzyloxy)propyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 533335
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCOCc1ccccc1)N(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-20(2)19(23)22-11-10-21(17-14-27(24,25)15-18(17)22)9-6-12-26-13-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: YBCKDLWZIYJZGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[3-(benzyloxy)propyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[3-(benzyloxy)propyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[3-(benzyloxy)propyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35458922
• LogD (pH = 7.4): -0.10889563
• Log P: -0.104661725
• 摩尔折射率: 104.2432 cm^3
• 极化性: 41.571686 Å^3
• 极化表面积: 70.16 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: 1.7
• LOG S: -3.54
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6