(2S,4R)-4-amino-1-(3-hydroxy-2-methylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 839895
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1C)O)N)C
• InChI: InChI=1S/C16H23N3O3/c1-9(2)18-15(21)13-7-11(17)8-19(13)16(22)12-5-4-6-14(20)10(12)3/h4-6,9,11,13,20H,7-8,17H2,1-3H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: KOGQZZFIPUFHAD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-hydroxy-2-methylbenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-hydroxy-2-methylbenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(3-hydroxy-2-methylbenzoyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.51876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4203432
• LogD (pH = 7.4): -1.1976389
• Log P: -0.019617528
• 摩尔折射率: 84.1845 cm^3
• 极化性: 32.28671 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: -0.75
• LOG S: -1.52
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3