4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide

• ChemBase编号: 722831
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCC(=O)NC3CCCC3)CCN[C@H]2C1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H25N3O4S/c19-14(17-11-3-1-2-4-11)5-6-15(20)18-8-7-16-12-9-23(21,22)10-13(12)18/h11-13,16H,1-10H2,(H,17,19)/t12-,13+/m0/s1
• InChIKey: XHVFTYSDYDIBNW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• IUPAC传统名: 4-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• 别名: N-cyclopentyl-4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.300784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4680722
• LogD (pH = 7.4): -1.765697
• Log P: -1.7426755
• 摩尔折射率: 83.9823 cm^3
• 极化性: 34.37857 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.65
• LOG S: -2.46
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4