2-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 381528
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: [C@H]1([C@H](CN(C1)Cc1c(C(=O)O)cccc1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H24N2O2/c1-18(2)16-11-19(10-15(16)12-7-8-12)9-13-5-3-4-6-14(13)17(20)21/h3-6,12,15-16H,7-11H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: JFIRDOGOJCOPIJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1833208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0232762
• LogD (pH = 7.4): -0.46004885
• Log P: -0.45067337
• 摩尔折射率: 84.2064 cm^3
• 极化性: 32.658634 Å^3
• 极化表面积: 43.78 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: 1.99
• LOG S: -3.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5