(3R)-3-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 582947
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1c(OCCc2ncccc2)cccc1
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c22-15-8-11-21(13-15)18(23)20-16-6-1-2-7-17(16)24-12-9-14-5-3-4-10-19-14/h1-7,10,15,22H,8-9,11-13H2,(H,20,23)/t15-/m1/s1
• InChIKey: VXRMBGNDSMRTAL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-3-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1-carboxamide
• 别名: (3R)-3-hydroxy-N-[2-(2-pyridin-2-ylethoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.866337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0625253
• LogD (pH = 7.4): 1.247453
• Log P: 1.2504767
• 摩尔折射率: 91.3461 cm^3
• 极化性: 34.746113 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -1.65
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5