N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 560237
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1c2c([nH]c1CCCNC(=O)C1NCC3(C1)CCNCC3)ccc(c2)F
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H26FN5O/c20-13-3-4-14-15(10-13)25-17(24-14)2-1-7-22-18(26)16-11-19(12-23-16)5-8-21-9-6-19/h3-4,10,16,21,23H,1-2,5-9,11-12H2,(H,22,26)(H,24,25)
• InChIKey: ZIZLMNRJDPLPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.92566
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.00699
• LogD (pH = 7.4): -4.480583
• Log P: 0.516069
• 摩尔折射率: 97.404 cm^3
• 极化性: 39.19549 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5