1-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 707293
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN1CCCC1=O)F
• InChI: InChI=1S/C22H30FN3O3/c1-29-18-5-6-19(23)17(12-18)13-24-9-3-7-22(15-24)8-11-26(16-22)21(28)14-25-10-2-4-20(25)27/h5-6,12H,2-4,7-11,13-16H2,1H3
• InChIKey: QTNFNECRELNVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-{2-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.473078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1756504
• LogD (pH = 7.4): 0.5337901
• Log P: 1.0197457
• 摩尔折射率: 108.9286 cm^3
• 极化性: 41.91452 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.44
• LOG S: -0.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4