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

• ChemBase编号: 364758
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-4-5-15-6-7-16(25-15)11-20-8-9-21(19(22)10-14(2)3)18-13-26(23,24)12-17(18)20/h6-7,14,17-18H,4-5,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: UREJATWVJYHXRJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(5-propylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(5-propylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(5-propyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3729451
• LogD (pH = 7.4): 1.4268378
• Log P: 1.4275701
• 摩尔折射率: 100.3063 cm^3
• 极化性: 40.219055 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6