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

• ChemBase编号: 400786
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)Cc2cnccc2)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)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-14-5-7-17(8-6-14)18-12-23(13-19(18)22-15(2)24)20(25)10-16-4-3-9-21-11-16/h3-9,11,18-19H,10,12-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: RGORXUGICGRQIK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0493107
• LogD (pH = 7.4): 1.129198
• Log P: 1.1303447
• 摩尔折射率: 96.3371 cm^3
• 极化性: 37.203594 Å^3
• 极化表面积: 62.3 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: 1.49
• LOG S: -1.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4