9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 864434
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(nccc1)N)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cccnc2N)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c18-16-14(2-1-7-19-16)12-20-8-5-17(6-9-20)4-3-15(23)21(13-17)10-11-22/h1-2,7,22H,3-6,8-13H2,(H2,18,19)
• InChIKey: GSVLOUPGDRPBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-aminopyridin-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1706607
• LogD (pH = 7.4): -1.3624506
• Log P: -0.34305695
• 摩尔折射率: 90.9121 cm^3
• 极化性: 34.56807 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.59
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4