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

• ChemBase编号: 338647
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1c(nccc1)N)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H22N4O/c1-22-16-8-3-2-7-15(16)19(18(22)24)9-5-11-23(13-19)12-14-6-4-10-21-17(14)20/h2-4,6-8,10H,5,9,11-13H2,1H3,(H2,20,21)
• InChIKey: SUKMDHXDRQXVAR-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(2-aminopyridin-3-yl)methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-aminopyridin-3-yl)methyl]-1-methylspiro[indole-3,3'-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): -1.4508435
• LogD (pH = 7.4): 0.2600099
• Log P: 1.7064602
• 摩尔折射率: 95.6168 cm^3
• 极化性: 36.15548 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: 1.95
• LOG S: -3.22
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2