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

• ChemBase编号: 863612
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc[nH]c3)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c[nH]cn1)CC1CC1
• InChI: InChI=1S/C14H22N4O2S/c19-21(20)8-13-14(9-21)18(7-12-5-15-10-16-12)4-3-17(13)6-11-1-2-11/h5,10-11,13-14H,1-4,6-9H2,(H,15,16)/t13-,14+/m1/s1
• InChIKey: AQKXSGMSNCPFGM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.282575
• LogD (pH = 7.4): -0.8000109
• Log P: -0.71476775
• 摩尔折射率: 79.9676 cm^3
• 极化性: 32.461575 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: 0.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4