N-[(3S,4R)-1-(5-acetylpyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 339614
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)c1ncc(C(=O)C)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H23N3O2/c1-13-4-6-16(7-5-13)18-11-23(12-19(18)22-15(3)25)20-9-8-17(10-21-20)14(2)24/h4-10,18-19H,11-12H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: DLPYOVJBEMODOO-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9777217
• LogD (pH = 7.4): 2.1103296
• Log P: 2.112336
• 摩尔折射率: 98.5588 cm^3
• 极化性: 37.19003 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: 3.2
• LOG S: -4.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4