1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 709556
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H21N3O4/c1-12-13(10-25-2)16(21-26-12)17(23)22-9-5-8-19(11-22)14-6-3-4-7-15(14)20-18(19)24/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,24)
• InChIKey: LHKWHTYVJNWECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4768645
• LogD (pH = 7.4): 1.4768637
• Log P: 1.4768645
• 摩尔折射率: 97.7598 cm^3
• 极化性: 35.729824 Å^3
• 极化表面积: 84.67 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: 0.19
• LOG S: -3.26
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3