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

• ChemBase编号: 690405
• 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(Cc3cc(n4nccc4)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cccc(c1)n1cccn1)CC1CC1
• InChI: InChI=1S/C20H26N4O2S/c25-27(26)14-19-20(15-27)23(10-9-22(19)12-16-5-6-16)13-17-3-1-4-18(11-17)24-8-2-7-21-24/h1-4,7-8,11,16,19-20H,5-6,9-10,12-15H2/t19-,20+/m1/s1
• InChIKey: MNGPGBBHPJWIOM-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[3-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(1H-pyrazol-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): 0.08221556
• LogD (pH = 7.4): 1.3092111
• Log P: 1.4080489
• 摩尔折射率: 105.8967 cm^3
• 极化性: 42.697605 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: 1.14
• LOG S: -1.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5