1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 421839
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H26N4O/c26-20(19-14-17-15-22-10-3-11-25(17)23-19)24-12-8-21(9-13-24)7-6-16-4-1-2-5-18(16)21/h1-2,4-5,14,22H,3,6-13,15H2
• InChIKey: SAZYYLDJKKFIOA-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]diazepine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5403934
• LogD (pH = 7.4): 1.1858857
• Log P: 2.0726652
• 摩尔折射率: 113.9828 cm^3
• 极化性: 39.006336 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1