{3-[(2-aminopyridin-3-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 754146
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(nccc1)N)CN1CC(C2(CCN(CC2)C2CCOCC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)Cc1cccnc1N
• InChI: InChI=1S/C21H34N4O2/c22-20-17(2-1-8-23-20)14-24-9-5-21(18(15-24)16-26)6-10-25(11-7-21)19-3-12-27-13-4-19/h1-2,8,18-19,26H,3-7,9-16H2,(H2,22,23)
• InChIKey: XUHANALCQRWPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-aminopyridin-3-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(2-aminopyridin-3-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(2-aminopyridin-3-yl)methyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.1460643
• LogD (pH = 7.4): -2.7991862
• Log P: 0.07407481
• 摩尔折射率: 109.9253 cm^3
• 极化性: 42.209824 Å^3
• 极化表面积: 74.85 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.46
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4