N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 543418
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CC(C(=O)NCC2(C3CC4CC2CC(C3)C4)O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H29N3O3/c26-20-9-17(12-25(20)11-14-2-1-3-23-10-14)21(27)24-13-22(28)18-5-15-4-16(7-18)8-19(22)6-15/h1-3,10,15-19,28H,4-9,11-13H2,(H,24,27)
• InChIKey: LKMKRHWLZDWLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-hydroxyadamantan-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-hydroxy-2-adamantyl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.95649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28344777
• LogD (pH = 7.4): 0.3547124
• Log P: 0.35572216
• 摩尔折射率: 104.0472 cm^3
• 极化性: 40.870804 Å^3
• 极化表面积: 82.53 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: 0.29
• LOG S: -2.25
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5