N-[2-(2-chlorophenyl)ethyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 675194
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(c2cc(C(=O)NCCc3c(Cl)cccc3)ncc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1ccnc(c1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O2/c19-16-4-2-1-3-13(16)5-8-21-18(24)17-11-14(6-9-20-17)22-10-7-15(23)12-22/h1-4,6,9,11,15,23H,5,7-8,10,12H2,(H,21,24)/t15-/m1/s1
• InChIKey: POLUHYKSPKEYQK-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.82059 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
• Acid pKa: 14.387163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.136841
• LogD (pH = 7.4): 2.1982152
• Log P: 2.1990628
• 摩尔折射率: 94.9641 cm^3

Provided by Chembridge

• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.63