3-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 381196
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1c2cc(O)ccc2n(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(16-13-15(25)3-4-17(16)23(14)2)20(27)24-11-8-21(9-12-24)6-5-18(26)22-10-7-21/h3-4,13,25H,5-12H2,1-2H3,(H,22,26)
• InChIKey: XAXKIFJSWPJWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.499598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4391574
• LogD (pH = 7.4): 1.4357831
• Log P: 1.4392008
• 摩尔折射率: 105.064 cm^3
• 极化性: 40.661312 Å^3
• 极化表面积: 74.57 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: 3
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.5
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 1