2-(4-methyl-1,3-oxazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 432543
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4ccc(cc4)C(C)C)CCC3)CC2)c(nco1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ocnc1C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29N3O3/c1-16(2)19-7-5-18(6-8-19)13-25-11-4-9-23(22(25)28)10-12-26(14-23)21(27)20-17(3)24-15-29-20/h5-8,15-16H,4,9-14H2,1-3H3
• InChIKey: HVYJUDCWHIADEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-[(4-methyl-1,3-oxazol-5-yl)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): 2.1858919
• LogD (pH = 7.4): 2.1858923
• Log P: 2.1858923
• 摩尔折射率: 111.5245 cm^3
• 极化性: 42.28833 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: 2.12
• LOG S: -4.64
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3