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

• ChemBase编号: 521115
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(CC(O)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)O
• InChI: InChI=1S/C18H24F2N2O2/c1-13(23)10-21-4-2-18(3-5-21)9-17(24)22(12-18)11-14-6-15(19)8-16(20)7-14/h6-8,13,23H,2-5,9-12H2,1H3
• InChIKey: ADJWFCLROAWVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8609972
• LogD (pH = 7.4): -0.29399163
• Log P: 1.3664942
• 摩尔折射率: 88.3057 cm^3
• 极化性: 33.70377 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.51
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4