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

• ChemBase编号: 765454
• 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(C[C@@H](CO)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H26F2N2O2/c1-14(12-24)10-22-6-4-19(5-7-22)9-18(25)23(13-19)11-15-2-3-16(20)17(21)8-15/h2-3,8,14,24H,4-7,9-13H2,1H3/t14-/m0/s1
• InChIKey: RZSZYPLEEXSZIO-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8583237
• LogD (pH = 7.4): -0.47536454
• Log P: 1.4892024
• 摩尔折射率: 93.1687 cm^3
• 极化性: 35.531235 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5