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

• ChemBase编号: 690415
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-2-20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)14-9-19-17(22)13-6-4-3-5-12(13)14/h3-6,9,15-16H,2,7-8,10-11H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: BDWXSXMCYQTVNP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7241869
• LogD (pH = 7.4): -0.5629772
• Log P: -0.5604551
• 摩尔折射率: 96.7915 cm^3
• 极化性: 38.015266 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 2