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

• ChemBase编号: 403342
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)O
• InChI: InChI=1S/C21H27N3O2/c1-2-22-21(26)20-12-18(23-13-17-9-6-10-19(25)11-17)15-24(20)14-16-7-4-3-5-8-16/h3-11,18,20,23,25H,2,12-15H2,1H3,(H,22,26)/t18-,20-/m0/s1
• InChIKey: PZKQQYYPRIFAPT-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.553662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7185638
• LogD (pH = 7.4): 0.9448897
• Log P: 2.008501
• 摩尔折射率: 103.7826 cm^3
• 极化性: 40.6389 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: 2.6
• LOG S: -2.08
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6