6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 336063
• 分子式: C25H27FN4O2S
• 平均质量: 466.5708832
• 单一同位素质量: 466.18387534
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CCc1nc3c([nH]1)ccc(c3)F)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C25H27FN4O2S/c1-33-18-5-3-17(4-6-18)27-24(32)19-15-25(19)10-12-30(13-11-25)23(31)9-8-22-28-20-7-2-16(26)14-21(20)29-22/h2-7,14,19H,8-13,15H2,1H3,(H,27,32)(H,28,29)
• InChIKey: BGADRVCIMQTBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.897729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0123324
• LogD (pH = 7.4): 3.2454345
• Log P: 3.249513
• 摩尔折射率: 128.7741 cm^3
• 极化性: 49.97757 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5