8-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 627089
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC3(CC1)CNC(=O)O3)c(n2C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-16(14-10-13(25-3)4-5-15(14)21(12)2)17(23)22-8-6-19(7-9-22)11-20-18(24)26-19/h4-5,10H,6-9,11H2,1-3H3,(H,20,24)
• InChIKey: SOXIKMWXZYOBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methoxy-1,2-dimethylindole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.84694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0371255
• LogD (pH = 7.4): 1.0371243
• Log P: 1.0371257
• 摩尔折射率: 96.8957 cm^3
• 极化性: 37.75679 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.53
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2