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

• ChemBase编号: 643734
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(c2c3c(ncc2)cccc3)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)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(26)24-21-14-25(13-19(21)16-7-9-17(27-2)10-8-16)22-11-12-23-20-6-4-3-5-18(20)22/h3-12,19,21H,13-14H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: QSQKESKZXXGGQN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(quinolin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4-quinolinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.549691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3488655
• LogD (pH = 7.4): 2.021803
• Log P: 2.6644652
• 摩尔折射率: 105.3427 cm^3
• 极化性: 41.736507 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4