methyl 2-{[(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)amino}acetate

• ChemBase编号: 482480
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C12(Oc3cc(CN(CC(=O)OC)C)ccc3)CN(CC1)CCC2
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)OC12CCCN(C2)CC1)C
• InChI: InChI=1S/C18H26N2O3/c1-19(13-17(21)22-2)12-15-5-3-6-16(11-15)23-18-7-4-9-20(14-18)10-8-18/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: DAXMGNQBFCENAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)amino}acetate
• 别名: methyl N-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4676926
• LogD (pH = 7.4): -0.6567872
• Log P: 1.6772612
• 摩尔折射率: 89.9339 cm^3
• 极化性: 35.458515 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7