2-(2-hydroxyethyl)-8-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654363
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1n(ccc1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2cccn2C)CCC1=O
• InChI: InChI=1S/C19H29N3O3/c1-20-10-2-4-16(20)5-6-17(24)21-11-3-8-19(14-21)9-7-18(25)22(15-19)12-13-23/h2,4,10,23H,3,5-9,11-15H2,1H3
• InChIKey: MJUGXHDQSRGSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(1-methylpyrrol-2-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-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): 0.11397441
• LogD (pH = 7.4): 0.113974914
• Log P: 0.11397492
• 摩尔折射率: 96.5696 cm^3
• 极化性: 37.173626 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 0.64
• LOG S: -2.28
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5