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

• ChemBase编号: 644310
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O5S/c1-25-17-5-3-4-14(18(17)26-2)19(22)21-9-8-20(10-13-6-7-13)15-11-27(23,24)12-16(15)21/h3-5,13,15-16H,6-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FUVKGZSRJMZQEW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(2,3-dimethoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(2,3-dimethoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2,3-dimethoxybenzoyl)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): 0.08988867
• LogD (pH = 7.4): 0.3587105
• Log P: 0.36348352
• 摩尔折射率: 100.7905 cm^3
• 极化性: 40.188435 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: 1.35
• LOG S: -3.23
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5