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

• ChemBase编号: 324999
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccoc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c1-14-16(7-10-25-14)19(22)21-9-8-20(11-15-5-3-2-4-6-15)17-12-26(23,24)13-18(17)21/h2-7,10,17-18H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: KFZOKQHKFPDCNF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(2-methylfuran-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(2-methylfuran-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-(2-methyl-3-furoyl)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): 0.88348097
• LogD (pH = 7.4): 0.96143854
• Log P: 0.9625287
• 摩尔折射率: 98.1978 cm^3
• 极化性: 38.553627 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3