1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine

• ChemBase编号: 498014
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C2(N3CCCC3)CCCCC2)CC(C1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CN(C1)C(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-17-7-9-18(10-8-17)25-19-15-22(16-19)20(24)21(11-3-2-4-12-21)23-13-5-6-14-23/h7-10,19H,2-6,11-16H2,1H3
• InChIKey: BQWMWVMQZNTFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine
• IUPAC传统名: 1-{1-[3-(4-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}pyrrolidine
• 别名: 1-(1-{[3-(4-methylphenoxy)azetidin-1-yl]carbonyl}cyclohexyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5135671
• LogD (pH = 7.4): 2.024597
• Log P: 3.7874906
• 摩尔折射率: 99.5779 cm^3
• 极化性: 39.101444 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.69
• LOG S: -4.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4