1-[3-(morpholin-4-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 401449
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H27N3O2/c1-13-4-5-14(2)20-19(13)17(15(3)21-20)10-18(24)23-11-16(12-23)22-6-8-25-9-7-22/h4-5,16,21H,6-12H2,1-3H3
• InChIKey: CBECOKNFWOBJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)azetidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-[3-(4-morpholinyl)-1-azetidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9124566
• LogD (pH = 7.4): 2.2581635
• Log P: 2.264956
• 摩尔折射率: 100.0946 cm^3
• 极化性: 39.370018 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3