(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 446340
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c([nH]nc3C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O3S/c1-12-15(13(2)20-19-12)5-6-18(23)22-8-7-21(9-14-3-4-14)16-10-26(24,25)11-17(16)22/h14,16-17H,3-11H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: NHDSLFAEKIKZKK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6651302
• LogD (pH = 7.4): -0.2695718
• Log P: -0.26132444
• 摩尔折射率: 99.9451 cm^3
• 极化性: 39.368015 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 1.12
• LOG S: -2.93
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5