2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethan-1-ol

• ChemBase编号: 483688
• 分子式: C18H31NO2
• 平均质量: 293.44424
• 单一同位素质量: 293.23547924
• SMILES: C12(CC3CC(C1)CC(C2)C3)CN(CC1COCC1)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)CC1COCC1
• InChI: InChI=1S/C18H31NO2/c20-3-2-19(11-14-1-4-21-12-14)13-18-8-15-5-16(9-18)7-17(6-15)10-18/h14-17,20H,1-13H2
• InChIKey: WMRTZFPBDGWJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)(oxolan-3-ylmethyl)amino]ethanol
• 别名: 2-[(1-adamantylmethyl)(tetrahydrofuran-3-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5368106
• LogD (pH = 7.4): -0.883577
• Log P: 1.944732
• 摩尔折射率: 85.0586 cm^3
• 极化性: 33.804295 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.64
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6