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

• ChemBase编号: 720635
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cc(C(=O)O)ccn2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-21(2)17-12-22(18-10-14(19(23)24)8-9-20-18)11-16(17)13-4-6-15(25-3)7-5-13/h4-10,16-17H,11-12H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: CHPADYKCVFAYMD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8469948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85263103
• LogD (pH = 7.4): -0.20883611
• Log P: -0.21602935
• 摩尔折射率: 97.4597 cm^3
• 极化性: 36.777542 Å^3
• 极化表面积: 65.9 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: 2.03
• LOG S: -3.42
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5