2-butyl-8-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 784398
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)cc(no1)C(C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2onc(c2)C(C)C)CCC1=O
• InChI: InChI=1S/C20H31N3O3/c1-4-5-10-22-13-20(9-7-18(22)24)8-6-11-23(14-20)19(25)17-12-16(15(2)3)21-26-17/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: SJPAFJVNJSNRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(3-isopropyl-1,2-oxazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(3-isopropyl-5-isoxazolyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.295026
• LogD (pH = 7.4): 2.2950268
• Log P: 2.2950268
• 摩尔折射率: 100.9239 cm^3
• 极化性: 38.317177 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5