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

• ChemBase编号: 593013
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccoc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c1-13-15(4-8-25-13)18(22)21-7-6-20(10-14-3-2-5-19-9-14)16-11-26(23,24)12-17(16)21/h2-5,8-9,16-17H,6-7,10-12H2,1H3/t16-,17+/m1/s1
• InChIKey: DACZFDOFNGPNQJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methyl-3-furoyl)-4-(3-pyridinylmethyl)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): -0.28430057
• LogD (pH = 7.4): -0.2555232
• Log P: -0.2551437
• 摩尔折射率: 96.0409 cm^3
• 极化性: 37.685486 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.02
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3