3-methyl-7-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 399360
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCC3(C1)OC(=O)N(C3)C)c(=O)o2
• InChI: InChI=1S/C18H21N3O5/c1-12-3-4-14-13(9-12)21(17(24)25-14)7-5-15(22)20-8-6-18(11-20)10-19(2)16(23)26-18/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: CBCKMUHSQHMNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 5-methyl-3-[3-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-3-oxopropyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6297952
• LogD (pH = 7.4): 0.62979525
• Log P: 0.62979525
• 摩尔折射率: 91.222 cm^3
• 极化性: 35.244484 Å^3
• 极化表面积: 79.39 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: 0.98
• LOG S: -2.66
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3