3-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 827060
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(N2CCC3(N(Cc4c(nccc4)N)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCC2(CC1)CCCN2Cc1cccnc1N
• InChI: InChI=1S/C24H29N5/c1-18-16-22(20-7-2-3-8-21(20)27-18)28-14-10-24(11-15-28)9-5-13-29(24)17-19-6-4-12-26-23(19)25/h2-4,6-8,12,16H,5,9-11,13-15,17H2,1H3,(H2,25,26)
• InChIKey: COQNTUUTCMZGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[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: 1
• LogD (pH = 5.5): -1.4252751
• LogD (pH = 7.4): 1.1442679
• Log P: 2.9990191
• 摩尔折射率: 119.3507 cm^3
• 极化性: 46.375355 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 3.47
• LOG S: -3.98
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3