2-[(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 752236
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: [C@H]1([C@H](CN(C1)CC(=O)O)N(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N(C)C)CC(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-16(2)14-9-17(10-15(18)19)8-13(14)11-5-4-6-12(7-11)20-3/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: BSJIKOTUBLTUJY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetic acid
• 别名: [(3R*,4S*)-3-(dimethylamino)-4-(3-methoxyphenyl)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5289284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9067119
• LogD (pH = 7.4): -1.6454968
• Log P: -1.64435
• 摩尔折射率: 77.633 cm^3
• 极化性: 30.335405 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.24
• LOG S: -4.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5