(2S,4R)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 353893
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(cc(cc1C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)cc(cc1C)C)N
• InChI: InChI=1S/C16H25N3O/c1-10-5-11(2)14(12(3)6-10)9-19-8-13(17)7-15(19)16(20)18-4/h5-6,13,15H,7-9,17H2,1-4H3,(H,18,20)/t13-,15+/m1/s1
• InChIKey: DINYHQLFYMPGLD-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(mesitylmethyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.092876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.822084
• LogD (pH = 7.4): -0.25994924
• Log P: 1.7127979
• 摩尔折射率: 82.7895 cm^3
• 极化性: 32.049553 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: 1.93
• LOG S: -2.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3