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

• ChemBase编号: 631635
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1n(ccn1)CCC)CCC2
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H26N4O/c1-3-11-24-13-10-21-18(24)14-23-12-6-9-20(15-23)16-7-4-5-8-17(16)22(2)19(20)25/h4-5,7-8,10,13H,3,6,9,11-12,14-15H2,1-2H3
• InChIKey: CMVJRKBKNVUJGZ-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[(1-propylimidazol-2-yl)methyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]spiro[indole-3,3'-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): 0.43720868
• LogD (pH = 7.4): 1.9817101
• Log P: 2.216304
• 摩尔折射率: 99.2109 cm^3
• 极化性: 38.17264 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: 3.13
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4