1'-[(2-aminopyridin-3-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 429350
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C19H22N4O/c1-22-16-7-3-2-6-15(16)19(18(22)24)8-11-23(12-9-19)13-14-5-4-10-21-17(14)20/h2-7,10H,8-9,11-13H2,1H3,(H2,20,21)
• InChIKey: YTDMERGELLAZSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1501241
• LogD (pH = 7.4): 0.67168593
• Log P: 1.5505528
• 摩尔折射率: 95.7708 cm^3
• 极化性: 36.155647 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.78
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2