(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 852493
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-13-9-15(25-4)6-5-14(13)10-20-7-8-21(18(22)19(2)3)17-12-26(23,24)11-16(17)20/h5-6,9,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: KFEFJVFNGYQTPF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-(4-methoxy-2-methylbenzyl)-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): 0.13060828
• LogD (pH = 7.4): 0.23657125
• Log P: 0.23810416
• 摩尔折射率: 99.8387 cm^3
• 极化性: 39.646984 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3