2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 365521
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC(C)(C)C)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C1CC1)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-19(2,3)11-23-9-4-7-20(18(23)25)8-10-22(12-20)17(24)15-16(14-5-6-14)26-13-21-15/h13-14H,4-12H2,1-3H3
• InChIKey: XVYPLOVTKHXEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7965211
• LogD (pH = 7.4): 1.7965236
• Log P: 1.7965237
• 摩尔折射率: 98.3655 cm^3
• 极化性: 37.597263 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.35
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4