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

• ChemBase编号: 840550
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(n[nH]3)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C14H23N5O2S/c1-10-15-14(17-16-10)7-19-5-4-18(6-11-2-3-11)12-8-22(20,21)9-13(12)19/h11-13H,2-9H2,1H3,(H,15,16,17)/t12-,13+/m1/s1
• InChIKey: VCMSONLUSNHBTR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.536447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3608439
• LogD (pH = 7.4): -0.416896
• Log P: -0.33758825
• 摩尔折射率: 84.3479 cm^3
• 极化性: 33.35944 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -0.27
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4