(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 648956
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC(C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)21-16-10-17(18(23)20-7-8-24-3)22(12-16)11-14-5-4-6-15(19)9-14/h4-6,9,13,16-17,21H,7-8,10-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: DCSSMWOLNNYQPU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-(isopropylamino)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-(isopropylamino)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.90855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2995249
• LogD (pH = 7.4): -0.5762216
• Log P: 1.9355662
• 摩尔折射率: 97.4562 cm^3
• 极化性: 38.51311 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -1.85
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6