7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 507940
• 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)O)C)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC3(C1)OC(=O)N(C3)C)c(n2C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-16(14-9-13(23)5-6-15(14)21(12)3)17(24)22-8-4-7-19(11-22)10-20(2)18(25)26-19/h5-6,9,23H,4,7-8,10-11H2,1-3H3
• InChIKey: LCJSSHYNMPEXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.499602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5722673
• LogD (pH = 7.4): 1.568893
• Log P: 1.5723106
• 摩尔折射率: 97.0893 cm^3
• 极化性: 37.686203 Å^3
• 极化表面积: 75.01 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.7
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1