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

• ChemBase编号: 673705
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOCCC)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCOCCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H28F2N2O2/c1-2-8-26-9-7-23-5-3-20(4-6-23)13-19(25)24(15-20)14-16-10-17(21)12-18(22)11-16/h10-12H,2-9,13-15H2,1H3
• InChIKey: WJYVJRFRZJVEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-propoxyethyl)-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): -0.60973567
• LogD (pH = 7.4): 1.0684451
• Log P: 2.4723759
• 摩尔折射率: 97.9107 cm^3
• 极化性: 37.434193 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7