1-(cyclopropylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 318168
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC1CC1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CC1
• InChI: InChI=1S/C16H21N3O/c20-15-16(18-14-4-2-1-3-13(14)17-15)7-9-19(10-8-16)11-12-5-6-12/h1-4,12,18H,5-11H2,(H,17,20)
• InChIKey: ZEXDPNVTFHNBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(cyclopropylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(cyclopropylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.875479
• LogD (pH = 7.4): -0.39681485
• Log P: 1.4205939
• 摩尔折射率: 81.9886 cm^3
• 极化性: 30.419601 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.06
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2