1-(2-cyclopropylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 865772
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CC2CC2)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)CC1CC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c25-20(13-15-9-10-15)24-12-4-7-18(24)21(26)23-17-6-1-2-8-19(17)27-16-5-3-11-22-14-16/h1-3,5-6,8,11,14-15,18H,4,7,9-10,12-13H2,(H,23,26)
• InChIKey: LTBNQDWXOSILNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-cyclopropylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopropylacetyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.786923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1516306
• LogD (pH = 7.4): 2.197473
• Log P: 2.198115
• 摩尔折射率: 101.9657 cm^3
• 极化性: 39.12653 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6