(4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 639035
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)COC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-9-13-4-5-16(24-13)17(20)19-7-6-18(8-12-2-3-12)14-10-25(21,22)11-15(14)19/h4-5,12,14-15H,2-3,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: ZHXYZWAZNSKGKQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[5-(methoxymethyl)-2-furoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6573865
• LogD (pH = 7.4): -0.46818373
• Log P: -0.46514946
• 摩尔折射率: 91.6996 cm^3
• 极化性: 36.437714 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5