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

• ChemBase编号: 857005
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O4/c1-12(23)21-17-11-22(19(25)15-4-3-9-20-18(15)24)10-16(17)13-5-7-14(26-2)8-6-13/h3-9,16-17H,10-11H2,1-2H3,(H,20,24)(H,21,23)/t16-,17+/m0/s1
• InChIKey: AJPAASBUFAPBAM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.016233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4199473
• LogD (pH = 7.4): 1.4189438
• Log P: 1.419979
• 摩尔折射率: 96.0021 cm^3
• 极化性: 36.546597 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.79
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4