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

• ChemBase编号: 854878
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C(C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-11(2)13-7-14(19-18-13)17(22)21-6-5-20(8-12-3-4-12)15-9-25(23,24)10-16(15)21/h7,11-12,15-16H,3-6,8-10H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: XGHPMVZMHMFPFV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-isopropyl-2H-pyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.71517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.00411945
• LogD (pH = 7.4): 0.27088755
• Log P: 0.27790344
• 摩尔折射率: 95.2219 cm^3
• 极化性: 37.4101 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4