5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 400623
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C17H26N2O3/c1-11(2)14-9-19(10-15(14)18(3)4)8-12-5-6-16(20)13(7-12)17(21)22/h5-7,11,14-15,20H,8-10H2,1-4H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: VGBAJURRFKNXAI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2634754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015946904
• LogD (pH = 7.4): 0.35681307
• Log P: 0.35908532
• 摩尔折射率: 87.9895 cm^3
• 极化性: 33.992573 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5