(4aS,7aR)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 697003
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nn(c3)CC)C)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N5O3S/c1-3-23-11-16(14(2)21-23)19(25)24-9-8-22(10-15-6-4-5-7-20-15)17-12-28(26,27)13-18(17)24/h4-7,11,17-18H,3,8-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BRWFIPXFEPSSJL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(pyridin-2-ylmethyl)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): -0.62010014
• LogD (pH = 7.4): -0.59773356
• Log P: -0.5974405
• 摩尔折射率: 116.0991 cm^3
• 极化性: 41.21735 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: -0.82
• LOG S: -1.45
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4