7-(2-hydroxyethyl)-2-[4-(1H-indol-3-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 516317
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c26-14-13-24-11-4-9-22(21(24)28)10-12-25(16-22)20(27)8-3-5-17-15-23-19-7-2-1-6-18(17)19/h1-2,6-7,15,23,26H,3-5,8-14,16H2
• InChIKey: OGNFTIZWPLFPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[4-(1H-indol-3-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[4-(1H-indol-3-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[4-(1H-indol-3-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 摩尔折射率: 108.1749 cm^3
• 极化性: 42.887314 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.476244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5011095
• LogD (pH = 7.4): 1.50111
• Log P: 1.50111

Provided by Chembridge

• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.46