7-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 712888
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc3c(NC(=O)CO3)cc2)CC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H21N3O4/c1-20-7-2-5-18(17(20)24)6-8-21(11-18)16(23)12-3-4-13-14(9-12)25-10-15(22)19-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: YEWCUEPGMMCEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.363114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0045144893
• LogD (pH = 7.4): 0.0044704825
• Log P: 0.0045154076
• 摩尔折射率: 92.3098 cm^3
• 极化性: 34.38243 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1