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

• ChemBase编号: 627044
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC4CC4)CC2)CS(=O)(=O)C3)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H28N4O3S/c1-12(2)14-8-15(20(3)19-14)18(23)22-7-6-21(9-13-4-5-13)16-10-26(24,25)11-17(16)22/h8,12-13,16-17H,4-7,9-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: CCQJPPGJTZKYOF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[1-methyl-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-2-methylpyrazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]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): 0.12229762
• LogD (pH = 7.4): 0.39667323
• Log P: 0.40157953
• 摩尔折射率: 110.4379 cm^3
• 极化性: 39.164577 Å^3
• 极化表面积: 75.51 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: 0
• Log P: -0.31
• LOG S: -3.02
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4