(1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine

• ChemBase编号: 594986
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H26N2O2/c1-20-16-4-2-3-5-17(16)21-15-11-19(12-15)10-13-6-8-14(18)9-7-13/h2-5,13-15H,6-12,18H2,1H3/t13-,14+
• InChIKey: PDHCPXPYYRJMDY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.811216
• LogD (pH = 7.4): -0.8984653
• Log P: 2.185473
• 摩尔折射率: 83.7767 cm^3
• 极化性: 33.539734 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.04
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5