1-methyl-1'-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 639474
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1[nH]cnc1C)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-15(20-12-19-13)11-22-9-7-18(8-10-22)14-5-3-4-6-16(14)21(2)17(18)23/h3-6,12H,7-11H2,1-2H3,(H,19,20)
• InChIKey: DLXRPNIQSXNGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7183788
• LogD (pH = 7.4): 0.1736621
• Log P: 0.9355949
• 摩尔折射率: 90.3376 cm^3
• 极化性: 34.49211 Å^3
• 极化表面积: 52.23 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: 1.12
• LOG S: -2.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2