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

• ChemBase编号: 367246
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1nccc(c1)CC)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCc1ccnc(c1)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C19H23N3O2/c1-2-14-6-8-20-18(11-14)21-19(24)16-5-3-4-15(10-16)12-22-9-7-17(23)13-22/h3-6,8,10-11,17,23H,2,7,9,12-13H2,1H3,(H,20,21,24)/t17-/m0/s1
• InChIKey: JSOBYJWXAQRDHA-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9090185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26901457
• LogD (pH = 7.4): 2.0140011
• Log P: 2.5994024
• 摩尔折射率: 96.7919 cm^3
• 极化性: 36.264683 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.22
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5