(2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 500995
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)F)Cl)N)CC
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-20(4-2)16(23)14-8-11(19)9-21(14)15(22)10-5-6-12(17)13(18)7-10/h5-7,11,14H,3-4,8-9,19H2,1-2H3/t11-,14+/m1/s1
• InChIKey: FFQNJDJDTCHEIX-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(4-chloro-3-fluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7264721
• LogD (pH = 7.4): -0.52440614
• Log P: 1.2131679
• 摩尔折射率: 87.4101 cm^3
• 极化性: 33.385372 Å^3
• 极化表面积: 66.64 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: 0.75
• LOG S: -2.33
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4