1-{3-azaspiro[5.5]undecan-9-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 516231
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCC3(CC1)CCNCC3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H32N4O/c27-20-22(25-19-4-2-1-3-18(19)24-20)11-15-26(16-12-22)17-5-7-21(8-6-17)9-13-23-14-10-21/h1-4,17,23,25H,5-16H2,(H,24,27)
• InChIKey: NQUOYYJPIAACMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-azaspiro[5.5]undecan-9-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{3-azaspiro[5.5]undecan-9-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-azaspiro[5.5]undec-9-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.974946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.7582984
• LogD (pH = 7.4): -3.1018333
• Log P: 1.8864092
• 摩尔折射率: 111.3147 cm^3
• 极化性: 42.272903 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 1