8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 581462
• 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)CCC(C)C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-16-18(21-14-26-16)19(25)23-10-5-8-20(13-23)9-6-17(24)22(12-20)11-7-15(2)3/h14-15H,4-13H2,1-3H3
• InChIKey: HCVRGVQXTBUPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(3-methylbutyl)-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): 1.9724323
• LogD (pH = 7.4): 1.9724326
• Log P: 1.9724326
• 摩尔折射率: 100.3712 cm^3
• 极化性: 38.316967 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: 1.6
• LOG S: -3.2
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5