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

• ChemBase编号: 843550
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-12(2)22-17(24)16-10-15(21)11-23(16)18(25)19(8-3-9-19)13-4-6-14(20)7-5-13/h4-7,12,15-16H,3,8-11,21H2,1-2H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: CNQMKHRCVSXUAH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.772541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97314346
• LogD (pH = 7.4): 0.22865866
• Log P: 1.9665657
• 摩尔折射率: 97.8929 cm^3
• 极化性: 38.62504 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4