1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 676118
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C(N2CCCC2)CC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1ccccc1C)N1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-3-16(19-10-6-7-11-19)18(21)20-12-15(13-20)22-17-9-5-4-8-14(17)2/h4-5,8-9,15-16H,3,6-7,10-13H2,1-2H3
• InChIKey: VAVPWZLZRALXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 1-(1-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}propyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.035357893
• LogD (pH = 7.4): 1.7134537
• Log P: 2.8513596
• 摩尔折射率: 87.5418 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: 3.04
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5