N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 509443
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O3/c1-12-5-7-14(8-6-12)16-10-22(11-17(16)21-13(2)23)19(25)15-4-3-9-20-18(15)24/h3-9,16-17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t16-,17+/m0/s1
• InChIKey: BZEQIFLZWAJVEQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2-hydroxy-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.016235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.09104
• LogD (pH = 7.4): 2.0900364
• Log P: 2.0910716
• 摩尔折射率: 94.5801 cm^3
• 极化性: 35.77244 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.14
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3