(2S)-1-[2-(1H-imidazol-4-yl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 439056
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)Cc2nc[nH]c2)[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1c[nH]cn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H21N5O3/c27-20(11-15-12-23-14-24-15)26-10-4-7-18(26)21(28)25-17-6-1-2-8-19(17)29-16-5-3-9-22-13-16/h1-3,5-6,8-9,12-14,18H,4,7,10-11H2,(H,23,24)(H,25,28)/t18-/m0/s1
• InChIKey: XQABAAPOVCVELM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(1H-imidazol-4-yl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(1H-imidazol-4-yl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-4-ylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.761039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5681442
• LogD (pH = 7.4): 1.2940067
• Log P: 1.3314376
• 摩尔折射率: 107.2961 cm^3
• 极化性: 40.75193 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 0.22
• LOG S: -3.55
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6