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

• ChemBase编号: 846526
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cc(cnc1)C)CC2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H19N3O2/c1-13-10-14(12-20-11-13)17(23)22-8-6-19(7-9-22)15-4-2-3-5-16(15)21-18(19)24/h2-5,10-12H,6-9H2,1H3,(H,21,24)
• InChIKey: FBLZXWPNFCMNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-methylpyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-methylpyridine-3-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-methylpyridin-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7760806
• LogD (pH = 7.4): 1.7907802
• Log P: 1.7909722
• 摩尔折射率: 93.0113 cm^3
• 极化性: 34.409176 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1