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

• ChemBase编号: 514826
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)CCCc1ccccc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O3S/c1-16(2)13-20(23)22-12-11-21(18-14-26(24,25)15-19(18)22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QJWRLRYOJYWLBP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(3-phenylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(3-phenylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-(3-phenylpropyl)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): 1.554642
• LogD (pH = 7.4): 1.9263382
• Log P: 1.933901
• 摩尔折射率: 102.9967 cm^3
• 极化性: 41.48626 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6