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

• ChemBase编号: 504911
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-5-19-11(2)12(8-16-19)15(20)18-7-6-17(3)13-9-23(21,22)10-14(13)18/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: LHWWMLYFIQPVPQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(5-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-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): -0.6666875
• LogD (pH = 7.4): -0.59597963
• Log P: -0.5949995
• 摩尔折射率: 99.2478 cm^3
• 极化性: 34.38605 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.65
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3