(2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 556018
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)c1ccccc1Cl)N
• InChI: InChI=1S/C17H18ClN3O3/c1-20-16(22)13-8-10(19)9-21(13)17(23)15-7-6-14(24-15)11-4-2-3-5-12(11)18/h2-7,10,13H,8-9,19H2,1H3,(H,20,22)/t10-,13-/m0/s1
• InChIKey: ROGOPAVURPQZID-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[5-(2-chlorophenyl)furan-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[5-(2-chlorophenyl)-2-furoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.398293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1789863
• LogD (pH = 7.4): -0.97689545
• Log P: 0.7606472
• 摩尔折射率: 90.2044 cm^3
• 极化性: 35.935097 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3