1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 617657
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n2c(cc1CN1CCC3(C(=O)Nc4c(N3)cccc4)CC1)CNCCC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N6O/c27-19-20(23-18-5-2-1-4-17(18)22-19)6-10-25(11-7-20)14-15-12-16-13-21-8-3-9-26(16)24-15/h1-2,4-5,12,21,23H,3,6-11,13-14H2,(H,22,27)
• InChIKey: LTEBVQOQMCUREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973768
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.083853
• LogD (pH = 7.4): -1.1433971
• Log P: 0.24060643
• 摩尔折射率: 119.0623 cm^3
• 极化性: 40.105362 Å^3
• 极化表面积: 74.22 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: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.37
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 2