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

• ChemBase编号: 473818
• 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(OCC)ccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O4S/c1-2-25-16-5-3-4-15(10-16)19(22)21-9-8-20(11-14-6-7-14)17-12-26(23,24)13-18(17)21/h3-5,10,14,17-18H,2,6-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: GLJVADSEAMZIGA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-ethoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-ethoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3-ethoxybenzoyl)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): 0.5642494
• LogD (pH = 7.4): 0.87220764
• Log P: 0.8779627
• 摩尔折射率: 99.0759 cm^3
• 极化性: 39.478313 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: 1.7
• LOG S: -3.41
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5