1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 627793
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(CN2CCCC2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-14(11-19-9-5-6-10-19)18(21)20-12-15(13-20)23-17-8-4-3-7-16(17)22-2/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
• InChIKey: YEMACWHEIVQFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{3-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-methyl-3-oxopropyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5754999
• LogD (pH = 7.4): -0.55019665
• Log P: 1.8689792
• 摩尔折射率: 89.2198 cm^3
• 极化性: 35.0591 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.03
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6