N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 828873
• 分子式: C26H33N5
• 平均质量: 415.57372
• 单一同位素质量: 415.27359608
• SMILES: c1(N2CCC3(N(Cc4cnc(N(C)C)cc4)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCC2(CC1)CCCN2Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C26H33N5/c1-20-17-24(22-7-4-5-8-23(22)28-20)30-15-12-26(13-16-30)11-6-14-31(26)19-21-9-10-25(27-18-21)29(2)3/h4-5,7-10,17-18H,6,11-16,19H2,1-3H3
• InChIKey: MZXLAZACWNKBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[8-(2-methyl-4-quinolinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2405227
• LogD (pH = 7.4): 0.7111028
• Log P: 3.935989
• 摩尔折射率: 129.0789 cm^3
• 极化性: 50.067036 Å^3
• 极化表面积: 35.5 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: 4.26
• LOG S: -4.86
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4