(2S)-1-acetyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 472986
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-7-4-8-15(2)19(14)27-21-17(9-5-11-22-21)13-23-20(26)18-10-6-12-24(18)16(3)25/h4-5,7-9,11,18H,6,10,12-13H2,1-3H3,(H,23,26)/t18-/m0/s1
• InChIKey: BGDZIBVJGKUSIK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9007845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5578578
• LogD (pH = 7.4): 2.5579216
• Log P: 2.5579226
• 摩尔折射率: 103.4415 cm^3
• 极化性: 39.711155 Å^3
• 极化表面积: 71.53 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: 2.52
• LOG S: -3.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5