4'-(cyclobutylmethyl)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 325608
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1n(c(nc1)C)C)CC2)CC1CCC1
• Canonical SMILES: O=C1N(CC2CCC2)c2ccccc2NC21CCN(CC2)Cc1cnc(n1C)C
• InChI: InChI=1S/C23H31N5O/c1-17-24-14-19(26(17)2)16-27-12-10-23(11-13-27)22(29)28(15-18-6-5-7-18)21-9-4-3-8-20(21)25-23/h3-4,8-9,14,18,25H,5-7,10-13,15-16H2,1-2H3
• InChIKey: GJMIACRMERLQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(cyclobutylmethyl)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(cyclobutylmethyl)-1-[(2,3-dimethylimidazol-4-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(cyclobutylmethyl)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.910307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74907434
• LogD (pH = 7.4): 1.0910791
• Log P: 1.6019737
• 摩尔折射率: 116.4878 cm^3
• 极化性: 44.033558 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.21
• LOG S: -3.95
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4