(4aR,7aS)-1-(2-hydroxyethyl)-4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 347784
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4ncn(c4cc3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C17H22N4O4S/c1-19-11-18-13-8-12(2-3-14(13)19)17(23)21-5-4-20(6-7-22)15-9-26(24,25)10-16(15)21/h2-3,8,11,15-16,22H,4-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: YJAHBELQBVOWQF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(1-methyl-1,3-benzodiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4045969
• LogD (pH = 7.4): -1.2836175
• Log P: -1.281919
• 摩尔折射率: 96.0216 cm^3
• 极化性: 38.86979 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.12
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3