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

• ChemBase编号: 696258
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)C)CCN2CC2CC2)C1
• Canonical SMILES: Cn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H24N4O2S/c1-17-5-4-16-15(17)9-19-7-6-18(8-12-2-3-12)13-10-22(20,21)11-14(13)19/h4-5,12-14H,2-3,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: SMVAICWKGHWGPA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]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): -1.9823846
• LogD (pH = 7.4): -0.57112247
• Log P: -0.49939713
• 摩尔折射率: 84.7135 cm^3
• 极化性: 34.219013 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -0.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4