3-{[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 359289
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)C(OC)(C)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COC(C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,22-3)16(21)18-8-7-13(11-18)9-12-5-4-6-14(10-12)15(19)20/h4-6,10,13H,7-9,11H2,1-3H3,(H,19,20)
• InChIKey: XWJDWJCCQSQBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(2-methoxy-2-methylpropanoyl)-3-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7846052
• LogD (pH = 7.4): -0.8816598
• Log P: 2.2511983
• 摩尔折射率: 83.8847 cm^3
• 极化性: 32.255276 Å^3
• 极化表面积: 66.84 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: 2.41
• LOG S: -3.48
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5