3-(pentan-2-yl)-8-(5-propyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 840391
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1noc(c1)CCC)C
• InChI: InChI=1S/C19H29N3O4/c1-4-6-14(3)22-13-19(25-18(22)24)8-10-21(11-9-19)17(23)16-12-15(7-5-2)26-20-16/h12,14H,4-11,13H2,1-3H3
• InChIKey: WEOOUZWFIHEOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(5-propyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(5-propyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-propylisoxazol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5539958
• LogD (pH = 7.4): 2.5539958
• Log P: 2.5539958
• 摩尔折射率: 97.8334 cm^3
• 极化性: 37.210255 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6