{9-[(5-ethylpyridin-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 584880
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(C2(CC1)CCN(Cc1ncc(cc1)CC)CC2)CO)C1CCOCC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(cn1)CC)C1CCOCC1
• InChI: InChI=1S/C23H37N3O2/c1-2-19-3-4-21(24-15-19)17-25-10-7-23(8-11-25)9-12-26(16-20(23)18-27)22-5-13-28-14-6-22/h3-4,15,20,22,27H,2,5-14,16-18H2,1H3
• InChIKey: SGFBFFAIPHUYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(5-ethylpyridin-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(5-ethylpyridin-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(5-ethylpyridin-2-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.394622
• LogD (pH = 7.4): -1.8704802
• Log P: 1.3480052
• 摩尔折射率: 114.0314 cm^3
• 极化性: 44.679867 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.2
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5