(2S,4S)-1-[(2-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 549202
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H33ClN4O2/c1-28(2)21-10-8-18(9-11-21)15-27-20-14-23(24(30)26-12-13-31-3)29(17-20)16-19-6-4-5-7-22(19)25/h4-11,20,23,27H,12-17H2,1-3H3,(H,26,30)/t20-,23-/m0/s1
• InChIKey: IFFKDSQLPUTNFE-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.867499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21073234
• LogD (pH = 7.4): 1.0402013
• Log P: 2.9947002
• 摩尔折射率: 127.33 cm^3
• 极化性: 49.24516 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -3.64
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8