5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 742683
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@@H]([C@H](C1)N(C)C)CCC)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H28N2O3/c1-5-6-14-11-20(12-16(14)19(2)3)10-13-7-8-17(23-4)15(9-13)18(21)22/h7-9,14,16H,5-6,10-12H2,1-4H3,(H,21,22)/t14-,16-/m0/s1
• InChIKey: GDEFUAXILSVVNY-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2010322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28758997
• LogD (pH = 7.4): 0.01229217
• Log P: 0.012527891
• 摩尔折射率: 92.5242 cm^3
• 极化性: 35.905464 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7