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

• ChemBase编号: 696736
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)11-22-12-19(10-17(22)23)5-7-21(8-6-19)18(24)16-9-15(14(3)4)20-25-16/h9,13-14H,5-8,10-12H2,1-4H3
• InChIKey: XCUWGPNTQXVMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(3-isopropyl-5-isoxazolyl)carbonyl]-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): 1.6149536
• LogD (pH = 7.4): 1.614955
• Log P: 1.614955
• 摩尔折射率: 96.3475 cm^3
• 极化性: 36.482403 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: 0.82
• LOG S: -2.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4