4-{[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase编号: 836121
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-22-11-16-5-3-2-4-15(16)10-19(22)20(24)23-12-18(13-23)27-17-8-6-14(7-9-17)21(25)26/h2-9,18-19H,10-13H2,1H3,(H,25,26)
• InChIKey: AXYSGXAYBMYXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC传统名: 4-{[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.3537903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010742533
• LogD (pH = 7.4): -0.37639368
• Log P: 0.0076893186
• 摩尔折射率: 100.8654 cm^3
• 极化性: 38.933407 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4