(4aS,7aR)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 710344
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc([nH]n3)N)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(n1)N)C
• InChI: InChI=1S/C15H26N6O3S/c1-10(2)7-20-5-6-21(12-9-25(23,24)8-11(12)20)14(22)4-3-13-17-15(16)19-18-13/h10-12H,3-9H2,1-2H3,(H3,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: YQVRYKDUBPLBPK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{3-[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.455719
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1170069
• LogD (pH = 7.4): -0.6316546
• Log P: -0.5839182
• 摩尔折射率: 94.963 cm^3
• 极化性: 36.881836 Å^3
• 极化表面积: 125.28 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: 2
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 5