2-[(3,4-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 621014
• 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(c(cc1)F)F
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-2-7-22-18(26)23-8-5-19(6-9-23)11-17(25)24(13-19)12-14-3-4-15(20)16(21)10-14/h3-4,10H,2,5-9,11-13H2,1H3,(H,22,26)
• InChIKey: FNCZYSHXHSWTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-(3,4-difluorobenzyl)-3-oxo-N-propyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.217326
• 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: 35.7782 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: 2.5
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4