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

• ChemBase编号: 503688
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(Cn2nccc2)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2S/c1-2-8-22-10-11-23(20-16-27(25,26)15-19(20)22)13-17-5-3-6-18(12-17)14-24-9-4-7-21-24/h3-7,9,12,19-20H,2,8,10-11,13-16H2,1H3/t19-,20+/m1/s1
• InChIKey: KUHROLQRRORLPN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propyl-4-[3-(1H-pyrazol-1-ylmethyl)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): 0.37645
• LogD (pH = 7.4): 1.4991217
• Log P: 1.5733166
• 摩尔折射率: 118.3816 cm^3
• 极化性: 42.670242 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6