2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 723158
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(OC)cccc2)CC3)c(onc1C)C
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-16-19(17(2)28-23-16)14-25-15-22(12-21(25)26)8-10-24(11-9-22)13-18-6-4-5-7-20(18)27-3/h4-7H,8-15H2,1-3H3
• InChIKey: ZPLKAXPSIYQYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2391555
• LogD (pH = 7.4): 0.51595235
• Log P: 1.616896
• 摩尔折射率: 109.4208 cm^3
• 极化性: 41.6388 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5