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

• ChemBase编号: 687850
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@H](O)CO)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)O
• InChI: InChI=1S/C18H24F2N2O3/c19-14-5-13(6-15(20)7-14)9-22-12-18(8-17(22)25)1-3-21(4-2-18)10-16(24)11-23/h5-7,16,23-24H,1-4,8-12H2/t16-/m0/s1
• InChIKey: ZGXVBPPVZSVJLF-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7300203
• LogD (pH = 7.4): -1.035468
• Log P: 0.3195842
• 摩尔折射率: 89.8494 cm^3
• 极化性: 34.37432 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5