N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide

• ChemBase编号: 715610
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2c(F)cccc2Cl)C1)C1CC1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)NC(=O)Cc1c(F)cccc1Cl)C1CC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-2-1-3-14(19)11(13)6-17(24)21-15-8-22(9-16(20)23)7-12(15)10-4-5-10/h1-3,10,12,15H,4-9H2,(H2,20,23)(H,21,24)/t12-,15+/m1/s1
• InChIKey: GTEMRXGRVWCWSY-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-2-(2-chloro-6-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.397662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50239676
• LogD (pH = 7.4): 0.96263874
• Log P: 1.1595466
• 摩尔折射率: 89.362 cm^3
• 极化性: 34.68351 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: 0.67
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6