2-(2-hydroxyethyl)-8-(1-methyl-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 593593
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2nn(c3c2cccc3)C)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-22-16-6-3-2-5-15(16)18(21-22)19(27)24-10-4-8-20(14-24)9-7-17(26)23(13-20)11-12-25/h2-3,5-6,25H,4,7-14H2,1H3
• InChIKey: AYLUBXDFGMCCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(1-methyl-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(1-methylindazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(1-methyl-1H-indazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45417497
• LogD (pH = 7.4): 0.4541753
• Log P: 0.4541753
• 摩尔折射率: 113.0893 cm^3
• 极化性: 39.87892 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.91
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3