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

• ChemBase编号: 405707
• 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)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O5/c1-12-3-4-14-13(9-12)21(17(24)25-14)8-5-15(22)20-7-2-6-18(11-20)10-19-16(23)26-18/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: AHRCGNKULKDNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.498462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9234817
• LogD (pH = 7.4): 0.9234788
• Log P: 0.9234819
• 摩尔折射率: 90.9699 cm^3
• 极化性: 35.244484 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.61
• LOG S: -3.19
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3