1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 789252
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H22N4O/c24-19(23-13-16(14-23)17-7-1-2-9-21-17)18(22-10-3-4-11-22)15-6-5-8-20-12-15/h1-2,5-9,12,16,18H,3-4,10-11,13-14H2
• InChIKey: XQYDVSYYCDEBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-{1-[3-pyridinyl(1-pyrrolidinyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.880766
• LogD (pH = 7.4): 0.737277
• Log P: 1.0391942
• 摩尔折射率: 92.1511 cm^3
• 极化性: 35.970287 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4