2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 789944
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](O)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)[C@@H](O)C
• InChI: InChI=1S/C18H22F2N2O3/c1-12(23)17(25)21-6-4-18(5-7-21)9-16(24)22(11-18)10-13-2-3-14(19)15(20)8-13/h2-3,8,12,23H,4-7,9-11H2,1H3/t12-/m0/s1
• InChIKey: YYQOIBUAJLOWHF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.475159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6184315
• LogD (pH = 7.4): 0.6184313
• Log P: 0.6184317
• 摩尔折射率: 88.0619 cm^3
• 极化性: 33.469284 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3