1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 479084
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(c(n(nc1)C)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCC2(CC1)CCCN2Cc1cnn(c1C)C
• InChI: InChI=1S/C24H31N5/c1-18-15-23(21-7-4-5-8-22(21)26-18)28-13-10-24(11-14-28)9-6-12-29(24)17-20-16-25-27(3)19(20)2/h4-5,7-8,15-16H,6,9-14,17H2,1-3H3
• InChIKey: OWVONSRQGSUOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0966516
• LogD (pH = 7.4): -0.21579874
• Log P: 3.0785813
• 摩尔折射率: 130.5468 cm^3
• 极化性: 46.452755 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3