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

• ChemBase编号: 385581
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H21N5O3S/c23-17(13-8-19-22-5-1-4-18-16(13)22)21-7-6-20(9-12-2-3-12)14-10-26(24,25)11-15(14)21/h1,4-5,8,12,14-15H,2-3,6-7,9-11H2/t14-,15+/m1/s1
• InChIKey: QXPHITXYPYQCQG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9374702
• LogD (pH = 7.4): -0.64675826
• Log P: -0.6414471
• 摩尔折射率: 105.5797 cm^3
• 极化性: 37.24382 Å^3
• 极化表面积: 87.88 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: 0
• Log P: -2.06
• LOG S: -1.49
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 3