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

• ChemBase编号: 443016
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)c(nc(o1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C22H27N3O4/c1-15-20(29-16(2)23-15)21(27)24-9-7-22(8-10-24)12-19(26)25(14-22)13-17-5-4-6-18(11-17)28-3/h4-6,11H,7-10,12-14H2,1-3H3
• InChIKey: YZTUWLZCEATZJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3943411
• LogD (pH = 7.4): 0.39434215
• Log P: 0.39434218
• 摩尔折射率: 108.1858 cm^3
• 极化性: 41.152752 Å^3

Provided by Chembridge

• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.42