3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrrolidine

• ChemBase编号: 576068
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)CC1CNCC1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)CC1CNCC1)C
• InChI: InChI=1S/C16H24N2O/c1-12-4-3-5-13(2)16(12)19-15-10-18(11-15)9-14-6-7-17-8-14/h3-5,14-15,17H,6-11H2,1-2H3
• InChIKey: JNFFWAFAIGBNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrrolidine
• IUPAC传统名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyrrolidine
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3920032
• LogD (pH = 7.4): -0.7307409
• Log P: 2.450651
• 摩尔折射率: 78.5985 cm^3
• 极化性: 30.881636 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.14
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4