(2S,4R)-4-amino-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 466602
• 分子式: C14H19ClFN3O
• 平均质量: 299.7715632
• 单一同位素质量: 299.12006814
• SMILES: N1(Cc2c(c(ccc2F)C)Cl)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c(F)ccc(c1Cl)C)N
• InChI: InChI=1S/C14H19ClFN3O/c1-8-3-4-11(16)10(13(8)15)7-19-6-9(17)5-12(19)14(20)18-2/h3-4,9,12H,5-7,17H2,1-2H3,(H,18,20)/t9-,12+/m1/s1
• InChIKey: IHAVSPHJZXGTMM-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2-chloro-6-fluoro-3-methylbenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1893635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5480012
• LogD (pH = 7.4): -0.50401086
• Log P: 1.4327017
• 摩尔折射率: 77.7283 cm^3
• 极化性: 30.083776 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3