1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 520814
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6O/c25-17-18(23-14-4-2-1-3-13(14)22-17)6-9-24(10-7-18)16-12-5-8-19-15(12)20-11-21-16/h1-5,8,11,23H,6-7,9-10H2,(H,22,25)(H,19,20,21)
• InChIKey: XXBVZXAYCBMZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.874209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16747974
• LogD (pH = 7.4): 1.4733008
• Log P: 1.668308
• 摩尔折射率: 98.562 cm^3
• 极化性: 35.744568 Å^3
• 极化表面积: 85.94 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: 1.57
• LOG S: -2.98
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 1