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

• ChemBase编号: 762101
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)C2(CC2)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1(C)CC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-21(10-11-21)20(26)24-13-5-8-17(24)19(25)23-16-7-2-3-9-18(16)27-15-6-4-12-22-14-15/h2-4,6-7,9,12,14,17H,5,8,10-11,13H2,1H3,(H,23,25)
• InChIKey: BNMACQSXWOMBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5190432
• LogD (pH = 7.4): 2.5648859
• Log P: 2.5655282
• 摩尔折射率: 101.8916 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5