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

• ChemBase编号: 577781
• 分子式: C26H33N5
• 平均质量: 415.57372
• 单一同位素质量: 415.27359608
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2cnn(c2C2CC2)C)c2c(n1)cccc2
• InChI: InChI=1S/C26H33N5/c1-19-16-24(22-6-3-4-7-23(22)28-19)30-14-11-26(12-15-30)10-5-13-31(26)18-21-17-27-29(2)25(21)20-8-9-20/h3-4,6-7,16-17,20H,5,8-15,18H2,1-2H3
• InChIKey: BMRCVSJKKXMNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(5-cyclopropyl-1-methyl-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): -1.67531
• LogD (pH = 7.4): 0.19799948
• Log P: 3.5023506
• 摩尔折射率: 137.7402 cm^3
• 极化性: 49.40499 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: 4.07
• LOG S: -4.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4