2-[cyclopentyl(methyl)amino]-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 351955
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H26N2O2/c1-14-7-3-6-10-17(14)22-16-11-20(12-16)18(21)13-19(2)15-8-4-5-9-15/h3,6-7,10,15-16H,4-5,8-9,11-13H2,1-2H3
• InChIKey: DRIZUZZLINIRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: N-methyl-N-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14053577
• LogD (pH = 7.4): 1.6157217
• Log P: 2.7089772
• 摩尔折射率: 87.3961 cm^3
• 极化性: 34.30497 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5