(4aR,7aS)-1-butyl-4-(2-methoxy-5-methylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 553036
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)OC)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C19H28N2O4S/c1-4-5-8-20-9-10-21(17-13-26(23,24)12-16(17)20)19(22)15-11-14(2)6-7-18(15)25-3/h6-7,11,16-17H,4-5,8-10,12-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: HSRPMSWGTSFONR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butyl-4-(2-methoxy-5-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butyl-4-(2-methoxy-5-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyl-4-(2-methoxy-5-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2643912
• LogD (pH = 7.4): 1.5721481
• Log P: 1.5778979
• 摩尔折射率: 101.3001 cm^3
• 极化性: 40.125008 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5