(1-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}cyclopentyl)methanol

• ChemBase编号: 648628
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12(Oc3ccc(CNC4(CO)CCCC4)cc3)CN(CC1)CCC2
• Canonical SMILES: OCC1(CCCC1)NCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H30N2O2/c23-16-19(8-1-2-9-19)21-14-17-4-6-18(7-5-17)24-20-10-3-12-22(15-20)13-11-20/h4-7,21,23H,1-3,8-16H2
• InChIKey: UPJOZGZGYSQBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}cyclopentyl)methanol
• IUPAC传统名: (1-{[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}cyclopentyl)methanol
• 别名: (1-{[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]amino}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 14.777368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3375955
• LogD (pH = 7.4): -2.102626
• Log P: 2.2587044
• 摩尔折射率: 96.3806 cm^3
• 极化性: 38.275196 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6