(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 336486
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cnccc3)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)CCc1cccnc1
• InChI: InChI=1S/C18H23N5O3S/c24-18(4-3-14-2-1-5-19-8-14)23-7-6-22(10-15-9-20-13-21-15)16-11-27(25,26)12-17(16)23/h1-2,5,8-9,13,16-17H,3-4,6-7,10-12H2,(H,20,21)/t16-,17+/m1/s1
• InChIKey: GWXYTFJZVCOKSH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-4-ylmethyl)-4-[3-(3-pyridinyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9511894
• LogD (pH = 7.4): -1.2361395
• Log P: -1.2072146
• 摩尔折射率: 99.4628 cm^3
• 极化性: 39.74855 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -1.07
• LOG S: -1.14
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5