3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 482152
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1cc3NC(=O)COc3cc1)CCC2)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H23N3O5/c1-21-12-19(27-18(21)25)5-2-7-22(8-6-19)17(24)10-13-3-4-15-14(9-13)20-16(23)11-26-15/h3-4,9H,2,5-8,10-12H2,1H3,(H,20,23)
• InChIKey: ZZZKTNQYLWDIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.593988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17536938
• LogD (pH = 7.4): 0.1753434
• Log P: 0.17536978
• 摩尔折射率: 97.6594 cm^3
• 极化性: 37.151176 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2