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

• ChemBase编号: 713064
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)c(nco1)C
• Canonical SMILES: Cc1ncoc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H25N3O4/c1-13-15(25-12-19-13)16(22)20-8-6-18(11-20)5-2-7-21(17(18)23)14-3-9-24-10-4-14/h12,14H,2-11H2,1H3
• InChIKey: PNXOJZCVXQKHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82240605
• LogD (pH = 7.4): -0.82240397
• Log P: -0.82240397
• 摩尔折射率: 91.1966 cm^3
• 极化性: 34.66443 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2