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

• ChemBase编号: 550067
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc4c(c3)cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C19H23N3O3S/c1-2-7-21-8-9-22(18-13-26(24,25)12-17(18)21)19(23)16-10-14-5-3-4-6-15(14)11-20-16/h3-6,10-11,17-18H,2,7-9,12-13H2,1H3/t17-,18+/m1/s1
• InChIKey: QQIFEEKDYFIYNG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(isoquinoline-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(isoquinoline-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74458224
• LogD (pH = 7.4): 0.9322304
• Log P: 0.9352338
• 摩尔折射率: 99.116 cm^3
• 极化性: 40.59085 Å^3
• 极化表面积: 70.58 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: 1.12
• LOG S: -2.88
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3