3-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 694147
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: N1(C2(CCN(c3nc(ccc3)C)CC2)CCC1)Cc1c(nccc1)N
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1cccnc1N
• InChI: InChI=1S/C20H27N5/c1-16-5-2-7-18(23-16)24-13-9-20(10-14-24)8-4-12-25(20)15-17-6-3-11-22-19(17)21/h2-3,5-7,11H,4,8-10,12-15H2,1H3,(H2,21,22)
• InChIKey: PSZRFKLXKAZSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[8-(6-methyl-2-pyridinyl)-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): -1.8904134
• LogD (pH = 7.4): 1.3724176
• Log P: 2.2181494
• 摩尔折射率: 103.586 cm^3
• 极化性: 38.818947 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: 2.18
• LOG S: -2.52
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3