(4aS,7aR)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 507440
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(OC2CCCC2)cccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H28N2O3S/c1-20-10-11-21(18-14-25(22,23)13-17(18)20)12-15-6-2-5-9-19(15)24-16-7-3-4-8-16/h2,5-6,9,16-18H,3-4,7-8,10-14H2,1H3/t17-,18+/m1/s1
• InChIKey: ZXXBWWFDKDFINA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[2-(cyclopentyloxy)benzyl]-4-methyloctahydrothieno[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): 1.0773267
• LogD (pH = 7.4): 1.7194906
• Log P: 1.7386837
• 摩尔折射率: 98.4694 cm^3
• 极化性: 39.981884 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4