2-(2-hydroxyethyl)-8-[2-(1H-indol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 630134
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cn2ccc3c2cccc3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-13-12-24-16-21(9-6-19(24)26)8-3-10-23(15-21)20(27)14-22-11-7-17-4-1-2-5-18(17)22/h1-2,4-5,7,11,25H,3,6,8-10,12-16H2
• InChIKey: HLFVHDGZBMACOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(1H-indol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(indol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(1H-indol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76442534
• LogD (pH = 7.4): 0.7644255
• Log P: 0.7644255
• 摩尔折射率: 103.0418 cm^3
• 极化性: 41.04562 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4