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

• ChemBase编号: 545010
• 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)C(C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1nccn1C(C)C)cccc2
• InChI: InChI=1S/C20H26N4O/c1-15(2)24-13-10-21-18(24)14-23-11-8-20(9-12-23)16-6-4-5-7-17(16)22(3)19(20)25/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
• InChIKey: HARHQHRNJZPZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(1-isopropylimidazol-2-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-isopropyl-1H-imidazol-2-yl)methyl]-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): 0.192941
• LogD (pH = 7.4): 1.6747613
• Log P: 1.9544492
• 摩尔折射率: 99.2597 cm^3
• 极化性: 38.172604 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3