8-(2-methylquinolin-4-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 788824
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n1(ncc(c1)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1)C(C)C
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2cnn(c2)C(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C25H33N5/c1-19(2)30-18-21(16-26-30)17-29-12-6-9-25(29)10-13-28(14-11-25)24-15-20(3)27-23-8-5-4-7-22(23)24/h4-5,7-8,15-16,18-19H,6,9-14,17H2,1-3H3
• InChIKey: VVUACPKYHMZWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylquinolin-4-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-isopropyl-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): -1.3974507
• LogD (pH = 7.4): 0.72788775
• Log P: 3.6524029
• 摩尔折射率: 134.5645 cm^3
• 极化性: 48.380367 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.46
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4