2-[(3,5-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 528954
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H25F2N3O2/c1-2-5-22-18(26)23-6-3-19(4-7-23)11-17(25)24(13-19)12-14-8-15(20)10-16(21)9-14/h8-10H,2-7,11-13H2,1H3,(H,22,26)
• InChIKey: KBRLWKZYQRCIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-(3,5-difluorobenzyl)-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6363759
• LogD (pH = 7.4): 1.6363764
• Log P: 1.6363764
• 摩尔折射率: 94.7118 cm^3
• 极化性: 35.78026 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4