(4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 628806
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-4-16-5-6-17(20-11-16)12-22-10-9-21(8-7-15(2)3)18-13-25(23,24)14-19(18)22/h5-7,11,18-19H,4,8-10,12-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: DIUFVEVKTVUADJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(3-methyl-2-buten-1-yl)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): 1.1470876
• LogD (pH = 7.4): 1.7105778
• Log P: 1.7246888
• 摩尔折射率: 101.6743 cm^3
• 极化性: 40.657818 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.76
• LOG S: -1.04
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5