(4aS,7aR)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 786405
• 分子式: C16H23ClN4O3S
• 平均质量: 386.89682
• 单一同位素质量: 386.1179393
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3ncc(c3)Cl)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H23ClN4O3S/c17-13-7-18-20(9-13)4-3-16(22)21-6-5-19(8-12-1-2-12)14-10-25(23,24)11-15(14)21/h7,9,12,14-15H,1-6,8,10-11H2/t14-,15+/m1/s1
• InChIKey: FQJGUXDVUIAIPL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(cyclopropylmethyl)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): -0.63224965
• LogD (pH = 7.4): -0.24006034
• Log P: -0.2318561
• 摩尔折射率: 105.1001 cm^3
• 极化性: 37.81058 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.94
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5