(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 791773
• 分子式: C19H33N5O2S
• 平均质量: 395.56262
• 单一同位素质量: 395.23549632
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2CC2CCN(CC2)C(C)C)C1
• Canonical SMILES: CC(N1CCC(CC1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H33N5O2S/c1-15(2)22-7-3-16(4-8-22)11-23-9-10-24(12-19-20-5-6-21-19)18-14-27(25,26)13-17(18)23/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,20,21)/t17-,18+/m0/s1
• InChIKey: KTQILUSYJIEMJW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-[(1-isopropylpiperidin-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-[(1-isopropyl-4-piperidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.618193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.629516
• LogD (pH = 7.4): -1.355385
• Log P: -0.24286062
• 摩尔折射率: 107.3113 cm^3
• 极化性: 43.178635 Å^3
• 极化表面积: 72.54 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: 0.6
• LOG S: -1.59
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5