1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-(methoxymethyl)pyrrolidine

• ChemBase编号: 499680
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: c1(cc(c(cc1OC)C)CN1CC(CC1)COC)C(C)C
• Canonical SMILES: COCC1CCN(C1)Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C18H29NO2/c1-13(2)17-9-16(14(3)8-18(17)21-5)11-19-7-6-15(10-19)12-20-4/h8-9,13,15H,6-7,10-12H2,1-5H3
• InChIKey: HPCRNKHXUXYSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-3-(methoxymethyl)pyrrolidine
• IUPAC传统名: 1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-3-(methoxymethyl)pyrrolidine
• 别名: 1-(5-isopropyl-4-methoxy-2-methylbenzyl)-3-(methoxymethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20141414
• LogD (pH = 7.4): 1.615415
• Log P: 3.5341768
• 摩尔折射率: 88.8896 cm^3
• 极化性: 34.446552 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.16
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6