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

• ChemBase编号: 471097
• 分子式: C20H32ClN3O
• 平均质量: 365.94058
• 单一同位素质量: 365.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC(CC)CC)Cc1c(Cl)cccc1
• Canonical SMILES: CCC(N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C20H32ClN3O/c1-5-16(6-2)23-17-11-19(20(25)22-14(3)4)24(13-17)12-15-9-7-8-10-18(15)21/h7-10,14,16-17,19,23H,5-6,11-13H2,1-4H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: ZVVMYGSPHBMHKK-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.548858
• LogD (pH = 7.4): 1.0638925
• Log P: 3.8009696
• 摩尔折射率: 104.6281 cm^3
• 极化性: 41.506462 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -2.46
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5