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

• ChemBase编号: 772207
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)CCCn1ccnc1C)cccc2
• InChI: InChI=1S/C20H26N4O/c1-16-21-10-15-24(16)12-5-11-23-13-8-20(9-14-23)17-6-3-4-7-18(17)22(2)19(20)25/h3-4,6-7,10,15H,5,8-9,11-14H2,1-2H3
• InChIKey: YIZDCQHMYQOGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(2-methylimidazol-1-yl)propyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(2-methyl-1H-imidazol-1-yl)propyl]spiro[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): -2.8548594
• LogD (pH = 7.4): -0.7886395
• Log P: 1.3681719
• 摩尔折射率: 99.5478 cm^3
• 极化性: 38.097286 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4