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

• ChemBase编号: 512686
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C(=O)(N1[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cccn1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O3/c1-25-13-5-10-19(25)22(28)26-14-6-9-18(26)21(27)24-17-8-2-3-11-20(17)29-16-7-4-12-23-15-16/h2-5,7-8,10-13,15,18H,6,9,14H2,1H3,(H,24,27)/t18-/m0/s1
• InChIKey: KMONSECXCJZPBS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(1-methylpyrrole-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.786268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.260969
• LogD (pH = 7.4): 2.306811
• Log P: 2.3074532
• 摩尔折射率: 110.1949 cm^3
• 极化性: 41.341957 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5