(4aR,7aS)-1-methyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 423733
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3Cc4c(CC3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O3S/c1-19-8-9-21(17-13-25(23,24)12-16(17)19)18(22)11-20-7-6-14-4-2-3-5-15(14)10-20/h2-5,16-17H,6-13H2,1H3/t16-,17+/m1/s1
• InChIKey: ZSMYRUOUSUIIAH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{2-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6069432
• LogD (pH = 7.4): -0.30512285
• Log P: -0.30006555
• 摩尔折射率: 96.6028 cm^3
• 极化性: 38.60724 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2