{4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 763631
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(CNC2CCC3(CC2)CCNCC3)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H32N2O2/c20-14-17(7-11-21-12-8-17)13-19-15-1-3-16(4-2-15)5-9-18-10-6-16/h15,18-20H,1-14H2
• InChIKey: OHOPHISOCHAOED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.893665
• LogD (pH = 7.4): -5.0756106
• Log P: 0.57253057
• 摩尔折射率: 85.4278 cm^3
• 极化性: 34.218338 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 0.86
• LOG S: -1.09
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4