8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 516841
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(C2CC2)ocn1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C16H21N3O4/c1-18-9-16(23-15(18)21)5-2-7-19(8-6-16)14(20)12-13(11-3-4-11)22-10-17-12/h10-11H,2-9H2,1H3
• InChIKey: XKYLXOOGCLKXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3649086
• LogD (pH = 7.4): 0.36490864
• Log P: 0.36490864
• 摩尔折射率: 81.5214 cm^3
• 极化性: 31.011436 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: -0.27
• LOG S: -2.61
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2