(4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 683253
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3n[nH]c(c3)COc3ccccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H20N4O4S/c22-17(21-7-6-18-15-10-26(23,24)11-16(15)21)14-8-12(19-20-14)9-25-13-4-2-1-3-5-13/h1-5,8,15-16,18H,6-7,9-11H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: LJFBNSNNOUILCL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 10.075455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0324959
• LogD (pH = 7.4): -0.33182046
• Log P: -0.30796188
• 摩尔折射率: 94.8961 cm^3
• 极化性: 37.45488 Å^3
• 极化表面积: 104.39 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: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.13
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4