N-(3-chloro-4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 757745
• 分子式: C15H19ClFN3O
• 平均质量: 311.7822632
• 单一同位素质量: 311.12006814
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1CCC2(C1)CCNCC2)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFN3O/c16-12-9-11(1-2-13(12)17)19-14(21)20-8-5-15(10-20)3-6-18-7-4-15/h1-2,9,18H,3-8,10H2,(H,19,21)
• InChIKey: IXUMNWDXDDIEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.401784
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1396639
• LogD (pH = 7.4): -0.45225114
• Log P: 2.0803363
• 摩尔折射率: 82.0532 cm^3
• 极化性: 30.91128 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.69
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1