7-(2-hydroxyethyl)-2-(1-methyl-1H-indole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 694428
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2c3ccn(c3ccc2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C20H25N3O3/c1-21-10-6-15-16(4-2-5-17(15)21)18(25)23-11-8-20(14-23)7-3-9-22(12-13-24)19(20)26/h2,4-6,10,24H,3,7-9,11-14H2,1H3
• InChIKey: HHAQEKXUEDRGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-methyl-1H-indole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-methylindole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(1-methyl-1H-indol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85548294
• LogD (pH = 7.4): 0.8554833
• Log P: 0.85548335
• 摩尔折射率: 99.8182 cm^3
• 极化性: 38.912945 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3