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

• ChemBase编号: 327838
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)Cc2ccncc2)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)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-14(24)22-19-13-23(20(25)11-15-7-9-21-10-8-15)12-18(19)16-3-5-17(26-2)6-4-16/h3-10,18-19H,11-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: FJZMZKXLMFPXSJ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.34592837
• LogD (pH = 7.4): 0.45756796
• Log P: 0.45925212
• 摩尔折射率: 97.7591 cm^3
• 极化性: 37.96139 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.261836
• 质子受体: 4