(2S,4R)-N,1-dimethyl-4-[4-(naphthalen-1-yl)-4-oxobutanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 656526
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCC(=O)c1c2c(ccc1)cccc2)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-22-21(27)18-12-15(13-24(18)2)23-20(26)11-10-19(25)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,18H,10-13H2,1-2H3,(H,22,27)(H,23,26)/t15-,18+/m1/s1
• InChIKey: ADZFLZXVBUBRDL-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-dimethyl-4-[4-(naphthalen-1-yl)-4-oxobutanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-dimethyl-4-[4-(naphthalen-1-yl)-4-oxobutanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-dimethyl-4-{[4-(1-naphthyl)-4-oxobutanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.65102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10107021
• LogD (pH = 7.4): 0.81190944
• Log P: 0.8354857
• 摩尔折射率: 103.6577 cm^3
• 极化性: 41.360016 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.45
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6