1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 758445
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(C(=O)N1CCC2(c3c(NC2)cccc3)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C19H21N3O2/c1-21-10-4-7-16(21)17(23)18(24)22-11-8-19(9-12-22)13-20-15-6-3-2-5-14(15)19/h2-7,10,20H,8-9,11-13H2,1H3
• InChIKey: HGVBNVGSNUMEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6224399
• LogD (pH = 7.4): 1.6361016
• Log P: 1.6362786
• 摩尔折射率: 94.3722 cm^3
• 极化性: 35.066345 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2