9-(3-ethyl-1H-indole-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 685279
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C21H28N2O3/c1-3-15-16-7-4-5-8-17(16)22-19(15)20(24)23-12-10-21(11-13-23)18(25-2)9-6-14-26-21/h4-5,7-8,18,22H,3,6,9-14H2,1-2H3
• InChIKey: UBKOUUYEKVHLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1H-indole-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(3-ethyl-1H-indole-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(3-ethyl-1H-indol-2-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.403658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5515351
• LogD (pH = 7.4): 2.551535
• Log P: 2.5515354
• 摩尔折射率: 102.1558 cm^3
• 极化性: 40.318184 Å^3
• 极化表面积: 54.56 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: 1.85
• LOG S: -3.38
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3