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

• ChemBase编号: 446788
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ccc3)C)CCN([C@@H]2C1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C19H26N2O4S/c1-3-4-8-18(22)20-9-10-21(17-13-26(24,25)12-16(17)20)19(23)15-7-5-6-14(2)11-15/h5-7,11,16-17H,3-4,8-10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BVPYNDJBIVBATI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2282372
• LogD (pH = 7.4): 1.2282376
• Log P: 1.2282376
• 摩尔折射率: 99.0634 cm^3
• 极化性: 39.14604 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4