1'-(2-methoxypyridine-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 439375
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc(ncc1)OC)CCC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H19N3O3/c1-25-16-11-13(7-9-20-16)17(23)22-10-4-8-19(12-22)14-5-2-3-6-15(14)21-18(19)24/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,21,24)
• InChIKey: CYQCEOAZMSYKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methoxypyridine-4-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-methoxypyridine-4-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(2-methoxyisonicotinoyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.8702192
• LogD (pH = 7.4): 1.8702435
• Log P: 1.8702445
• 摩尔折射率: 94.5928 cm^3
• 极化性: 35.179794 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.179126
• 质子受体: 4
• 质子供体: 1