(2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 667812
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(O)ccc1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H25N5O3/c1-2-20-19(27)16-10-14(11-24(16)12-17-21-6-7-22-17)23-18(26)9-13-4-3-5-15(25)8-13/h3-8,14,16,25H,2,9-12H2,1H3,(H,20,27)(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: VLMNRONBJPIJRW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-hydroxyphenyl)acetyl]amino}-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.438074
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.8362671
• LogD (pH = 7.4): -0.19731212
• Log P: -0.16634083
• 摩尔折射率: 100.8429 cm^3
• 极化性: 38.990253 Å^3
• 极化表面积: 110.35 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: 5
• 质子供体: 4
• Log P: -0.84
• LOG S: -1.92
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 7