2-[(3-methoxyphenyl)methyl]-8-(3-methyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 821621
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)onc(c1)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C21H25N3O4/c1-15-10-18(28-22-15)20(26)23-8-6-21(7-9-23)12-19(25)24(14-21)13-16-4-3-5-17(11-16)27-2/h3-5,10-11H,6-9,12-14H2,1-2H3
• InChIKey: DVDPFHDYBQLVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(3-methyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(3-methyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(3-methylisoxazol-5-yl)carbonyl]-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): 0.69393015
• LogD (pH = 7.4): 0.69393146
• Log P: 0.69393146
• 摩尔折射率: 104.4777 cm^3
• 极化性: 39.39398 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4