3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 609341
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(CC(=O)N2CC3(OC(=O)N(C3)C)CC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-13-15(20-17(25-13)14-6-4-3-5-7-14)10-16(23)22-9-8-19(12-22)11-21(2)18(24)26-19/h3-7H,8-12H2,1-2H3
• InChIKey: YFYISRMCBGXBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3687462
• LogD (pH = 7.4): 1.3687525
• Log P: 1.3687525
• 摩尔折射率: 103.971 cm^3
• 极化性: 36.603493 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3