N-(2,6-dimethoxypyridin-3-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 442437
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(c(NC(=O)c2ccc(CN3C[C@H](CC3)O)cc2)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)c1ccc(cc1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C19H23N3O4/c1-25-17-8-7-16(19(21-17)26-2)20-18(24)14-5-3-13(4-6-14)11-22-10-9-15(23)12-22/h3-8,15,23H,9-12H2,1-2H3,(H,20,24)/t15-/m0/s1
• InChIKey: KTIRBUMJSOQQHI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.101902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.94068503
• LogD (pH = 7.4): 0.8134043
• Log P: 1.9205273
• 摩尔折射率: 100.3896 cm^3
• 极化性: 37.717964 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6