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

• ChemBase编号: 752114
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc4c(cc3)cccc4)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cccc2)C(C)C
• InChI: InChI=1S/C21H24N2O4S/c1-14(2)20(24)22-9-10-23(19-13-28(26,27)12-18(19)22)21(25)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14,18-19H,9-10,12-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SXFWSONFZMEOGI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(naphthalene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(naphthalene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(2-naphthoyl)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): 1.3581414
• LogD (pH = 7.4): 1.358142
• Log P: 1.358142
• 摩尔折射率: 105.8449 cm^3
• 极化性: 43.00369 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.14
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2