(4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 720914
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4c([nH]3)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C18H24N4O2S/c23-25(24)11-16-17(12-25)22(8-7-21(16)9-13-5-6-13)10-18-19-14-3-1-2-4-15(14)20-18/h1-4,13,16-17H,5-12H2,(H,19,20)/t16-,17+/m1/s1
• InChIKey: ULUIDXBIPZPTJH-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46500817
• LogD (pH = 7.4): 0.6257534
• Log P: 0.681655
• 摩尔折射率: 95.7725 cm^3
• 极化性: 39.93785 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: 1.54
• LOG S: -2.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4