2-[(3,5-difluorophenyl)methyl]-8-(2-ethoxyethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 627471
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOCC)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCOCCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H26F2N2O2/c1-2-25-8-7-22-5-3-19(4-6-22)12-18(24)23(14-19)13-15-9-16(20)11-17(21)10-15/h9-11H,2-8,12-14H2,1H3
• InChIKey: QJKUDVRYACCANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-ethoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-ethoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-ethoxyethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1732402
• LogD (pH = 7.4): 0.4806847
• Log P: 1.9498535
• 摩尔折射率: 93.3867 cm^3
• 极化性: 35.602913 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6