1-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 346283
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CN1CC(CC1)N(C)C)CC2
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)15-7-10-24(13-15)14-18(26)25-11-8-20(9-12-25)19(27)21-16-5-3-4-6-17(16)22-20/h3-6,15,22H,7-14H2,1-2H3,(H,21,27)
• InChIKey: WTPJSZHCPFWFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[3-(dimethylamino)-1-pyrrolidinyl]acetyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5894985
• LogD (pH = 7.4): -2.0661266
• Log P: -0.27474418
• 摩尔折射率: 108.3325 cm^3
• 极化性: 40.525917 Å^3
• 极化表面积: 67.92 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3