7-(2-hydroxyethyl)-2-[3-(1H-indol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 597913
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-13-12-23-10-3-8-21(20(23)27)9-11-24(15-21)19(26)7-6-16-14-22-18-5-2-1-4-17(16)18/h1-2,4-5,14,22,25H,3,6-13,15H2
• InChIKey: PMDIEISULWMMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[3-(1H-indol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[3-(1H-indol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[3-(1H-indol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.47509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.056541
• LogD (pH = 7.4): 1.0565413
• Log P: 1.0565413
• 摩尔折射率: 103.5739 cm^3
• 极化性: 41.04511 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5