(4aR,7aS)-1-(2-methoxyethyl)-4-{2-[methyl(phenyl)amino]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 330224
• 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)CN(c3ccccc3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(15-6-4-3-5-7-15)12-18(22)21-9-8-20(10-11-25-2)16-13-26(23,24)14-17(16)21/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: WWKDFRYSYYQIPV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-{2-[methyl(phenyl)amino]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-{2-[methyl(phenyl)amino]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-{2-[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-N-methylaniline

理论计算性质

JChem

• Acid pKa: 18.516016
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31668198
• LogD (pH = 7.4): -0.22163929
• Log P: -0.22028248
• 摩尔折射率: 100.2226 cm^3
• 极化性: 39.74524 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: 0.53
• LOG S: -2.43
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6