N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-chlorophenyl)acetamide

• ChemBase编号: 766868
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2cc(Cl)ccc2)C1)C(C)C)CC(=O)N
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N
• InChI: InChI=1S/C17H24ClN3O2/c1-11(2)14-8-21(10-16(19)22)9-15(14)20-17(23)7-12-4-3-5-13(18)6-12/h3-6,11,14-15H,7-10H2,1-2H3,(H2,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: PXKURXVHADEJIW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-chlorophenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2-(3-chlorophenyl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2-(3-chlorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.887964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.320774
• LogD (pH = 7.4): 1.2253655
• Log P: 1.4805707
• 摩尔折射率: 90.9478 cm^3
• 极化性: 35.674053 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6