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

• ChemBase编号: 845812
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C16H23N3O3/c1-11(2)12-8-13(22-17-12)15(21)19-6-4-16(5-7-19)9-14(20)18(3)10-16/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: SQQBGRCFVPKGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-isopropyl-1,2-oxazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37065095
• LogD (pH = 7.4): 0.37065172
• Log P: 0.37065175
• 摩尔折射率: 82.6033 cm^3
• 极化性: 30.98526 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.23
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2