1-[4-(propan-2-yl)phenyl]-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 507084
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)C2CN(C(=O)C2)c2ccc(cc2)C(C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C1CC(CN1c1ccc(cc1)C(C)C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-15(2)16-5-7-20(8-6-16)25-14-18(10-21(25)26)22(27)24-12-19(13-24)17-4-3-9-23-11-17/h3-9,11,15,18-19H,10,12-14H2,1-2H3
• InChIKey: DXYVSRGCWKGWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)phenyl]-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(4-isopropylphenyl)-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(4-isopropylphenyl)-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.26699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7653631
• LogD (pH = 7.4): 1.8487817
• Log P: 1.8499857
• 摩尔折射率: 104.0754 cm^3
• 极化性: 40.1458 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4