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

• ChemBase编号: 637857
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CC2CCCC2)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)CC1CCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N3O3/c27-22(15-17-7-1-2-8-17)26-14-6-11-20(26)23(28)25-19-10-3-4-12-21(19)29-18-9-5-13-24-16-18/h3-5,9-10,12-13,16-17,20H,1-2,6-8,11,14-15H2,(H,25,28)
• InChIKey: YIBHQRXSOWYOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-cyclopentylacetyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopentylacetyl)-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): 3.040768
• LogD (pH = 7.4): 3.0866103
• Log P: 3.0872526
• 摩尔折射率: 111.1677 cm^3
• 极化性: 42.806034 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: 3.0
• LOG S: -4.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6