(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 486036
• 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)c3c(ccnc3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23N5O3S/c1-12-3-4-19-7-14(12)18(24)23-6-5-22(8-15-13(2)20-11-21-15)16-9-27(25,26)10-17(16)23/h3-4,7,11,16-17H,5-6,8-10H2,1-2H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: AIAIYOKMEQHYQT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(4-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(4-methyl-3-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9568751
• LogD (pH = 7.4): -1.1942124
• Log P: -1.1486279
• 摩尔折射率: 100.8428 cm^3
• 极化性: 39.39308 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.23
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3