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

• ChemBase编号: 726851
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H21N5O4S/c1-19-3-4-20(14-10-26(24,25)9-13(14)19)16(23)12-7-18-21-8-11(2-5-22)6-17-15(12)21/h6-8,13-14,22H,2-5,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: ROESDBNBFUJAOJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726042
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9776583
• LogD (pH = 7.4): -1.9017715
• Log P: -1.900713
• 摩尔折射率: 105.2086 cm^3
• 极化性: 36.720646 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: -3.82
• LOG S: -0.01
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 3