(2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 366735
• 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)NCc1c(ccc(c1)Cl)O)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H26ClN3O2/c1-2-23-21(27)19-11-18(14-25(19)13-15-6-4-3-5-7-15)24-12-16-10-17(22)8-9-20(16)26/h3-10,18-19,24,26H,2,11-14H2,1H3,(H,23,27)/t18-,19-/m0/s1
• InChIKey: CFDKJUYHIIDSSQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(5-chloro-2-hydroxybenzyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• 极化性: 42.483208 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
• Acid pKa: 7.765964
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09427855
• LogD (pH = 7.4): 1.4163458
• Log P: 1.8659359
• 摩尔折射率: 108.5874 cm^3

Provided by Chembridge

• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 3.61
• LOG S: -2.63