N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 699580
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H25N3O3/c1-15-6-8-17(9-7-15)18-13-24(14-19(18)22-16(2)25)21(27)10-12-23-11-4-3-5-20(23)26/h3-9,11,18-19H,10,12-14H2,1-2H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: CGXHSJOGXUTVAJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(2-oxopyridin-1-yl)propanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.644646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.692557
• LogD (pH = 7.4): 0.6925571
• Log P: 0.6925571
• 摩尔折射率: 104.8544 cm^3
• 极化性: 39.563053 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5