7-methyl-2-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 587163
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCC3(C1)CCCN(C3=O)C)c(=O)o2
• InChI: InChI=1S/C20H25N3O4/c1-14-4-5-16-15(12-14)23(19(26)27-16)10-6-17(24)22-11-8-20(13-22)7-3-9-21(2)18(20)25/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: CUIDOPOEOSYLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0164284
• LogD (pH = 7.4): 1.0164287
• Log P: 1.0164287
• 摩尔折射率: 99.4338 cm^3
• 极化性: 38.17443 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 3