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

• ChemBase编号: 471508
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(n4cncc4)cc3)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(cc1)n1cncc1)CC1CC1
• InChI: InChI=1S/C20H26N4O2S/c25-27(26)13-19-20(14-27)23(10-9-22(19)11-16-1-2-16)12-17-3-5-18(6-4-17)24-8-7-21-15-24/h3-8,15-16,19-20H,1-2,9-14H2/t19-,20+/m1/s1
• InChIKey: BOSLACGYIUCABY-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7398349
• LogD (pH = 7.4): 0.94681466
• Log P: 1.0853949
• 摩尔折射率: 115.4834 cm^3
• 极化性: 42.705986 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5