7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 558063
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C18H25N3O3/c1-12-15(13(2)24-19-12)16(22)21-9-7-18(11-21)6-3-8-20(17(18)23)10-14-4-5-14/h14H,3-11H2,1-2H3
• InChIKey: MVMKEIBKJXPYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 0.69919086
• LogD (pH = 7.4): 0.6992013
• Log P: 0.69920146
• 摩尔折射率: 90.6679 cm^3
• 极化性: 33.85541 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -3.07
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3