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

• ChemBase编号: 645752
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)11-14-24-13-6-9-19(24)21(25)23-18-8-3-4-10-20(18)26-17-7-5-12-22-15-17/h3-5,7-8,10,12,15-16,19H,6,9,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: HFELWKNXACPILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0774881
• LogD (pH = 7.4): 2.8894732
• Log P: 3.6137414
• 摩尔折射率: 104.1424 cm^3
• 极化性: 40.172493 Å^3
• 极化表面积: 54.46 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: 3.84
• LOG S: -3.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6