4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 516433
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CCCc1ccc(c(c1)C)OCC
• InChI: InChI=1S/C19H29NO3/c1-4-23-18-11-10-16(13-15(18)2)7-5-9-19(21)20-12-6-8-17(20)14-22-3/h10-11,13,17H,4-9,12,14H2,1-3H3/t17-/m0/s1
• InChIKey: PMYMCBLXVYMEFV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
• 别名: (2S)-1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-2-(methoxymethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.271688
• LogD (pH = 7.4): 3.271688
• Log P: 3.271688
• 摩尔折射率: 92.6909 cm^3
• 极化性: 36.037003 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.26
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8