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

• ChemBase编号: 371184
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc([nH]n3)N)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(n1)N)C
• InChI: InChI=1S/C16H26N6O3S/c1-11(2)5-6-21-7-8-22(13-10-26(24,25)9-12(13)21)15(23)4-3-14-18-16(17)20-19-14/h5,12-13H,3-4,6-10H2,1-2H3,(H3,17,18,19,20)/t12-,13+/m1/s1
• InChIKey: BBXAOKFLIPYNMU-OLZOCXBDSA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-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: 8.454826
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.61370355
• LogD (pH = 7.4): -0.50015104
• Log P: -0.46239096
• 摩尔折射率: 100.337 cm^3
• 极化性: 38.462196 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: -0.01
• LOG S: -3.29
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 5