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

• ChemBase编号: 420614
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nc[nH]1)C)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1[nH]cnc1C)cccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-15(20-11-19-12)16(23)22-9-5-8-18(10-22)13-6-3-4-7-14(13)21(2)17(18)24/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
• InChIKey: IXOZHYNOWDDVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3168812
• LogD (pH = 7.4): 0.44598982
• Log P: 0.44809803
• 摩尔折射率: 90.5127 cm^3
• 极化性: 33.983173 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1