(2S)-1-(pyrazine-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 749259
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: N1(C(=O)c2nccnc2)[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnccn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H19N5O3/c27-20(18-7-4-12-26(18)21(28)17-14-23-10-11-24-17)25-16-6-1-2-8-19(16)29-15-5-3-9-22-13-15/h1-3,5-6,8-11,13-14,18H,4,7,12H2,(H,25,27)/t18-/m0/s1
• InChIKey: NWIFTOQNUPJUBW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(pyrazine-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(pyrazine-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(pyrazin-2-ylcarbonyl)-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.786264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9879128
• LogD (pH = 7.4): 1.0337552
• Log P: 1.0343975
• 摩尔折射率: 105.9761 cm^3
• 极化性: 40.10151 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.33
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5