8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 339172
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2c(OC)ccc(c2F)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O3/c1-26-16-4-3-15(20)18(21)14(16)11-22-8-2-6-19(12-22)7-5-17(25)23(13-19)9-10-24/h3-4,24H,2,5-13H2,1H3
• InChIKey: NHOOGLSFBZJONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,3-difluoro-6-methoxybenzyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21559688
• LogD (pH = 7.4): 1.2153288
• Log P: 1.392724
• 摩尔折射率: 94.7971 cm^3
• 极化性: 36.25079 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5