N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 472555
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)c2ncc(cc2F)F)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)c1ncc(cc1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-11(25)23-17-10-24(19(26)18-16(21)7-13(20)8-22-18)9-15(17)12-3-5-14(27-2)6-4-12/h3-8,15,17H,9-10H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
• InChIKey: YWKQKEXKCNMAMD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.838219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1503409
• LogD (pH = 7.4): 1.1503408
• Log P: 1.1503409
• 摩尔折射率: 93.7685 cm^3
• 极化性: 35.38072 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4