(4aR,7aS)-1-(2-hydroxyethyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 705772
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCO)c(n2c(nc1)ccn2)C
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H21N5O4S/c1-11-12(8-17-15-2-3-18-21(11)15)16(23)20-5-4-19(6-7-22)13-9-26(24,25)10-14(13)20/h2-3,8,13-14,22H,4-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: QLJGMBHJFYMBJD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9587098
• LogD (pH = 7.4): -1.9131776
• Log P: -1.9125651
• 摩尔折射率: 105.0797 cm^3
• 极化性: 36.716568 Å^3
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.32
• LOG S: -2.15
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 3