2-methoxy-5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 635329
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC1N(Cc2c(C1)cccc2)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(12-15-8-9-20(26-3)19(10-15)21(24)25)14-18-11-16-6-4-5-7-17(16)13-23(18)2/h4-10,18H,11-14H2,1-3H3,(H,24,25)
• InChIKey: KPBSKCSLYQAUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-methoxy-5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.284457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42273676
• LogD (pH = 7.4): 0.51965123
• Log P: 0.52108973
• 摩尔折射率: 103.9316 cm^3
• 极化性: 39.896233 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6