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

• ChemBase编号: 573110
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCC1(CC1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)CCC1(C)CC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H27N3O3/c1-23(12-13-23)11-10-21(27)26-15-5-8-19(26)22(28)25-18-7-2-3-9-20(18)29-17-6-4-14-24-16-17/h2-4,6-7,9,14,16,19H,5,8,10-13,15H2,1H3,(H,25,28)
• InChIKey: APTMKLOMHDOQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methylcyclopropyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[3-(1-methylcyclopropyl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[3-(1-methylcyclopropyl)propanoyl]-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): 2.8962462
• LogD (pH = 7.4): 2.9420888
• Log P: 2.942731
• 摩尔折射率: 111.0418 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7