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

• ChemBase编号: 755102
• 分子式: C18H25ClN2O3S
• 平均质量: 384.9207
• 单一同位素质量: 384.12744135
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)Cl)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)ccc1Cl
• InChI: InChI=1S/C18H25ClN2O3S/c1-3-4-7-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)14-10-13(2)5-6-15(14)19/h5-6,10,16-17H,3-4,7-9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GBMMPNLDYCQLLM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butyl-4-(2-chloro-5-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butyl-4-(2-chloro-5-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyl-4-(2-chloro-5-methylbenzoyl)octahydrothieno[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): 2.0233514
• LogD (pH = 7.4): 2.3337934
• Log P: 2.339614
• 摩尔折射率: 99.6417 cm^3
• 极化性: 39.501595 Å^3
• 极化表面积: 57.69 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: 2.87
• LOG S: -4.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4