(4aS,7aR)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 472093
• 分子式: C14H21ClN4O4S
• 平均质量: 376.85894
• 单一同位素质量: 376.09720385
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C14H21ClN4O4S/c1-9-12(15)13(16-17(9)2)14(21)19-4-3-18(5-6-20)10-7-24(22,23)8-11(10)19/h10-11,20H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: LDYJPYUYAOEAJP-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.212015
• LogD (pH = 7.4): -1.1750294
• Log P: -1.1745368
• 摩尔折射率: 100.7003 cm^3
• 极化性: 35.21629 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.49
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3