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

• ChemBase编号: 770639
• 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(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H26N4O/c1-3-11-24-14-10-21-18(24)15-23-12-8-20(9-13-23)16-6-4-5-7-17(16)22(2)19(20)25/h4-7,10,14H,3,8-9,11-13,15H2,1-2H3
• InChIKey: GQYXRIHAJIOHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[(1-propylimidazol-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]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): 0.40458006
• LogD (pH = 7.4): 1.8272437
• Log P: 2.0603964
• 摩尔折射率: 99.3649 cm^3
• 极化性: 38.17281 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: 2.46
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4