(2S,4R)-4-amino-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 572207
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CC2=C(CCC2=O)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)CC1=C(CCC1=O)c1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)23-21(27)18-10-15(22)12-24(18)20(26)11-17-16(8-9-19(17)25)14-6-4-3-5-7-14/h3-7,13,15,18H,8-12,22H2,1-2H3,(H,23,27)/t15-,18+/m1/s1
• InChIKey: MRYSJWZBPGVPQG-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-isopropyl-1-[(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.273461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1442497
• LogD (pH = 7.4): -0.8014548
• Log P: 0.74890864
• 摩尔折射率: 103.5884 cm^3
• 极化性: 40.341526 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5