(4aR,7aS)-1-methyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 539881
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3Cc4c(OCC3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O4S/c1-19-6-7-21(16-13-26(23,24)12-15(16)19)18(22)11-20-8-9-25-17-5-3-2-4-14(17)10-20/h2-5,15-16H,6-13H2,1H3/t15-,16+/m1/s1
• InChIKey: HTHOEZWUMPXELN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{2-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.83085525
• LogD (pH = 7.4): -0.6714885
• Log P: -0.6691503
• 摩尔折射率: 97.7874 cm^3
• 极化性: 39.382107 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.65
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2