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

• ChemBase编号: 372447
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cnccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O/c1-14-5-7-17(8-6-14)18-12-22(13-19(18)21-15(2)23)11-16-4-3-9-20-10-16/h3-10,18-19H,11-13H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: NLWVGAGUGNAUBD-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.627938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.925108
• LogD (pH = 7.4): 0.84693533
• Log P: 1.7935838
• 摩尔折射率: 91.9566 cm^3
• 极化性: 35.692863 Å^3
• 极化表面积: 45.23 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: 1.62
• LOG S: -1.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4