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

• ChemBase编号: 630941
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCc3ccc(cc3)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H23N3O4S/c1-18-7-8-19(15-11-24(21,22)10-14(15)18)16(20)17-9-12-3-5-13(23-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: VPWAWJCXBMBWID-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.604131
• LogD (pH = 7.4): -0.50048846
• Log P: -0.49899328
• 摩尔折射率: 89.9008 cm^3
• 极化性: 36.054234 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3