4-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 335190
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(c2cc(C(=O)NCc3c(OC)cccc3)ncc2)C[C@@H](CC1)O
• Canonical SMILES: COc1ccccc1CNC(=O)c1nccc(c1)N1CC[C@H](C1)O
• InChI: InChI=1S/C18H21N3O3/c1-24-17-5-3-2-4-13(17)11-20-18(23)16-10-14(6-8-19-16)21-9-7-15(22)12-21/h2-6,8,10,15,22H,7,9,11-12H2,1H3,(H,20,23)/t15-/m1/s1
• InChIKey: QVRIMIMZPTWTEN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• 别名: 4-[(3R)-3-hydroxy-1-pyrrolidinyl]-N-(2-methoxybenzyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0876896
• LogD (pH = 7.4): 1.1478559
• Log P: 1.1486857
• 摩尔折射率: 91.8675 cm^3
• 极化性: 34.621628 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.332379

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.98
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5