(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 757856
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cnccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-14(2)5-7-19-8-9-20(11-15-4-3-6-18-10-15)17-13-23(21,22)12-16(17)19/h3-6,10,16-17H,7-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XFCCXHFWLIZRRA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(3-pyridinylmethyl)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): -3.0542834E-4
• LogD (pH = 7.4): 0.66480243
• Log P: 0.6852268
• 摩尔折射率: 92.5543 cm^3
• 极化性: 37.051212 Å^3
• 极化表面积: 53.51 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: 0.77
• LOG S: 0.004
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4