1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 626675
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCc1cc(no1)O)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCc1onc(c1)O
• InChI: InChI=1S/C19H21N3O4/c1-21-15-5-3-2-4-14(15)19(18(21)25)8-10-22(11-9-19)17(24)7-6-13-12-16(23)20-26-13/h2-5,12H,6-11H2,1H3,(H,20,23)
• InChIKey: LUCWDJQOPCUBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0782812
• LogD (pH = 7.4): -0.13224064
• Log P: 1.2035546
• 摩尔折射率: 95.6632 cm^3
• 极化性: 35.92198 Å^3
• 极化表面积: 86.88 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: 1.68
• LOG S: -3.23
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3