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

• ChemBase编号: 641805
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCc1cc(no1)O)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCc1onc(c1)O
• InChI: InChI=1S/C19H21N3O4/c1-21-15-6-3-2-5-14(15)19(18(21)25)9-4-10-22(12-19)17(24)8-7-13-11-16(23)20-26-13/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,23)
• InChIKey: NFJIXCVZIOHRBR-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-methylspiro[indole-3,3'-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): 1.2341887
• LogD (pH = 7.4): 0.02366682
• Log P: 1.3594621
• 摩尔折射率: 95.5092 cm^3
• 极化性: 35.921818 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: 1.74
• LOG S: -3.28
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3