(4aS,7aR)-1-(2-methoxy-4-methylbenzoyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 335390
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)C)OC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C18H26N2O5S/c1-13-4-5-14(17(10-13)25-3)18(21)20-7-6-19(8-9-24-2)15-11-26(22,23)12-16(15)20/h4-5,10,15-16H,6-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: TZKFXJHPPJNBMX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methoxy-4-methylbenzoyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methoxy-4-methylbenzoyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(2-methoxy-4-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13896117
• LogD (pH = 7.4): 0.20609668
• Log P: 0.20702338
• 摩尔折射率: 98.47 cm^3
• 极化性: 39.012226 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5