3-methyl-8-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 845841
• 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)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CC(=O)N1CCC3(CC1)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)10-15(22)20-7-5-18(6-8-20)11-19(2)16(23)26-18/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: PFYUBAHQWBAKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.191803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45274228
• LogD (pH = 7.4): 0.45274228
• Log P: 0.45274228
• 摩尔折射率: 91.388 cm^3
• 极化性: 35.24407 Å^3
• 极化表面积: 79.39 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: 1.54
• LOG S: -3.13
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 2