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

• ChemBase编号: 658693
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(C1CCCN1CC1CC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c24-20(18-7-4-12-23(18)14-15-9-10-15)22-17-6-1-2-8-19(17)25-16-5-3-11-21-13-16/h1-3,5-6,8,11,13,15,18H,4,7,9-10,12,14H2,(H,22,24)
• InChIKey: CESJQVQRNHMGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45204705
• LogD (pH = 7.4): 2.2301283
• Log P: 2.7834005
• 摩尔折射率: 97.6622 cm^3
• 极化性: 37.598072 Å^3
• 极化表面积: 54.46 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: 2.72
• LOG S: -3.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6