7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 615938
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCC3(C1)OC(=O)N(C3)C)c(n2C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-15(13-8-12(22)4-5-14(13)20(11)3)16(23)21-7-6-18(10-21)9-19(2)17(24)25-18/h4-5,8,22H,6-7,9-10H2,1-3H3
• InChIKey: WMYCWFMALFCJNY-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[4.4]nonan-2-one
• IUPAC传统名: 7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-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): 1.0549046
• LogD (pH = 7.4): 1.0515304
• Log P: 1.054948
• 摩尔折射率: 92.4447 cm^3
• 极化性: 35.84947 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: 0.0
• LOG S: -2.43
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1