N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide

• ChemBase编号: 572417
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCC(=O)N)NC(=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: NC(=O)CCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-4-3-11(7-14(13)19)17(24)21-15-9-22(6-5-16(20)23)8-12(15)10-1-2-10/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H2,20,23)(H,21,24)/t12-,15+/m1/s1
• InChIKey: PZXHVIJMIAQZMP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide
• IUPAC传统名: N-[(3R,4S)-1-(2-carbamoylethyl)-4-cyclopropylpyrrolidin-3-yl]-4-chloro-3-fluorobenzamide
• 别名: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-cyclopropyl-3-pyrrolidinyl]-4-chloro-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.258431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6957526
• LogD (pH = 7.4): -0.03491364
• Log P: 1.416394
• 摩尔折射率: 90.01 cm^3
• 极化性: 34.501858 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: 1.25
• LOG S: -2.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6