(2S,4S)-4-amino-1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 331996
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CC(=O)Nc1ccc(cc1C)C)C(=O)NC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-11(2)21-19(26)16-8-14(20)10-23(16)18(25)9-17(24)22-15-6-5-12(3)7-13(15)4/h5-7,11,14,16H,8-10,20H2,1-4H3,(H,21,26)(H,22,24)/t14-,16-/m0/s1
• InChIKey: BOFJKGRESYTYBD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{3-[(2,4-dimethylphenyl)amino]-3-oxopropanoyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.13358
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.138
• LogD (pH = 7.4): -0.9362063
• Log P: 0.801711
• 摩尔折射率: 101.1957 cm^3
• 极化性: 38.540634 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.58
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5