2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 609889
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)CC(C1)c1ncccc1
• Canonical SMILES: CN(C(C(=O)N1CC(C1)c1ccccn1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N3O3/c1-21(2)18(13-6-7-16-17(9-13)25-12-24-16)19(23)22-10-14(11-22)15-5-3-4-8-20-15/h3-9,14,18H,10-12H2,1-2H3
• InChIKey: XPBXQUJQZYGJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.029401582
• LogD (pH = 7.4): 1.339439
• Log P: 1.4743026
• 摩尔折射率: 92.5339 cm^3
• 极化性: 36.38089 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.79
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4