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

• ChemBase编号: 525135
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-4-6-20-7-5-19-17(20)11-21-8-9-22(18(23)10-14(2)3)16-13-26(24,25)12-15(16)21/h5,7,14-16H,4,6,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XVNCOYXSERKPBP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-[(1-propylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(1-propyl-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): -0.28131315
• LogD (pH = 7.4): 0.24135685
• Log P: 0.2583739
• 摩尔折射率: 100.0918 cm^3
• 极化性: 40.16776 Å^3
• 极化表面积: 75.51 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: 1.8
• LOG S: -3.53
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6