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

• ChemBase编号: 585506
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-21-16-5-3-2-4-15(16)19(18(21)24)8-12-22(13-9-19)17(23)14-6-10-20-11-7-14/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: IWXOFHYRABTOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1387455
• LogD (pH = 7.4): 1.1415806
• Log P: 1.141617
• 摩尔折射率: 91.086 cm^3
• 极化性: 34.48363 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.92
• LOG S: -2.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1