(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 833806
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(O)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)O
• InChI: InChI=1S/C21H26ClN3O2/c1-2-23-21(27)20-11-17(24-12-15-6-5-8-18(26)10-15)14-25(20)13-16-7-3-4-9-19(16)22/h3-10,17,20,24,26H,2,11-14H2,1H3,(H,23,27)/t17-,20-/m0/s1
• InChIKey: WEVFLWGCJDXPDU-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-ethyl-4-[(3-hydroxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.551712
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0051254435
• LogD (pH = 7.4): 1.5601676
• Log P: 2.616437
• 摩尔折射率: 108.5874 cm^3
• 极化性: 42.492226 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.31
• LOG S: -2.69
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6