1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 576254
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H30N2O2/c1-15-4-5-16(2)21-20(15)18(17(3)23-21)14-19(25)24-10-6-22(7-11-24)8-12-26-13-9-22/h4-5,23H,6-14H2,1-3H3
• InChIKey: KXOMCQZVFOOLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 9-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1914856
• LogD (pH = 7.4): 3.1914856
• Log P: 3.1914856
• 摩尔折射率: 106.0148 cm^3
• 极化性: 41.53583 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2