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

• ChemBase编号: 632417
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccc(C(=O)O)cc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H26N2O2/c1-12(2)15-10-19(11-16(15)18(3)4)9-13-5-7-14(8-6-13)17(20)21/h5-8,12,15-16H,9-11H2,1-4H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: GUYYDXSHCPAQJE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6416945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5548384
• LogD (pH = 7.4): 0.0040483973
• Log P: 0.013107407
• 摩尔折射率: 86.0086 cm^3
• 极化性: 33.389652 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: 2.5
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5