8-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 505524
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C21H28N2O2/c1-14-12-15(2)18-17(13-14)16(3)19(22-18)20(24)23-9-4-6-21(8-10-23)7-5-11-25-21/h12-13,22H,4-11H2,1-3H3
• InChIKey: KEBBZTBUFVHGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 14.057041
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6383803
• LogD (pH = 7.4): 3.6383803
• Log P: 3.6383805
• 摩尔折射率: 101.5681 cm^3
• 极化性: 39.48141 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 1