(2S,4R)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(oxane-4-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 690434
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCOCC2)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)C1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-21-20(26)18-11-16(22-19(25)15-6-8-27-9-7-15)13-23(18)12-14-4-3-5-17(24)10-14/h3-5,10,15-16,18,24H,2,6-9,11-13H2,1H3,(H,21,26)(H,22,25)/t16-,18+/m1/s1
• InChIKey: URNBKQOGZWXDPC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(oxane-4-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(oxane-4-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-hydroxybenzyl)-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.416505
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38825807
• LogD (pH = 7.4): 0.42896855
• Log P: 0.4656287
• 摩尔折射率: 102.5899 cm^3
• 极化性: 39.909283 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6