(2S,4S)-4-amino-1-[1-(methoxymethyl)cyclopropanecarbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 482828
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1(C(=O)C2(CC2)COC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C14H25N3O3/c1-9(2)16-12(18)11-6-10(15)7-17(11)13(19)14(4-5-14)8-20-3/h9-11H,4-8,15H2,1-3H3,(H,16,18)/t10-,11-/m0/s1
• InChIKey: FTGXXHVHBDJMJG-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-(methoxymethyl)cyclopropanecarbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[1-(methoxymethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.474465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7932065
• LogD (pH = 7.4): -2.5914087
• Log P: -0.85349625
• 摩尔折射率: 74.918 cm^3
• 极化性: 29.728222 Å^3
• 极化表面积: 84.66 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: -1.2
• LOG S: -1.55
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5