3-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 680743
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: S1(=O)(=O)CC(Cn2c(c3scc(c3)CN3CCCC3)ncc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1ccnc1c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H23N3O2S2/c21-24(22)8-3-14(13-24)11-20-7-4-18-17(20)16-9-15(12-23-16)10-19-5-1-2-6-19/h4,7,9,12,14H,1-3,5-6,8,10-11,13H2
• InChIKey: BRUAAIQLISVVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.163283
• LogD (pH = 7.4): -0.34852004
• Log P: 1.1251966
• 摩尔折射率: 107.9329 cm^3
• 极化性: 38.739132 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -0.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5