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

• ChemBase编号: 748738
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCCn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCCn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-22-17-6-3-2-5-16(17)20(19(22)26)8-12-24(13-9-20)18(25)7-4-11-23-14-10-21-15-23/h2-3,5-6,10,14-15H,4,7-9,11-13H2,1H3
• InChIKey: BBWILMOCRVBHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(1H-imidazol-1-yl)butanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[4-(imidazol-1-yl)butanoyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[4-(1H-imidazol-1-yl)butanoyl]-1-methylspiro[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): 0.2777052
• LogD (pH = 7.4): 0.7418714
• Log P: 0.8105697
• 摩尔折射率: 99.3772 cm^3
• 极化性: 37.940704 Å^3
• 极化表面积: 58.44 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: 1.57
• LOG S: -3.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4