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

• ChemBase编号: 762768
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C(C(=O)N2CCCC2)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C(N1CC(C1)c1cccnc1)C)N1CCCC1
• InChI: InChI=1S/C15H21N3O/c1-12(15(19)17-7-2-3-8-17)18-10-14(11-18)13-5-4-6-16-9-13/h4-6,9,12,14H,2-3,7-8,10-11H2,1H3
• InChIKey: DCSNWWLTARZSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-yl)azetidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[3-(pyridin-3-yl)azetidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-{1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.81320816
• LogD (pH = 7.4): 0.4578375
• Log P: 0.5670139
• 摩尔折射率: 74.9741 cm^3
• 极化性: 29.04182 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3