7-(2-hydroxyethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 450564
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-11-15(14(2)19(13)3)16(23)21-8-6-18(12-21)5-4-7-20(9-10-22)17(18)24/h11,22H,4-10,12H2,1-3H3
• InChIKey: QJNLJCMKHQPGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1,2,5-trimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(1,2,5-trimethyl-1H-pyrrol-3-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): 0.23572765
• LogD (pH = 7.4): 0.23572809
• Log P: 0.2357281
• 摩尔折射率: 93.7899 cm^3
• 极化性: 34.97919 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: -0.21
• LOG S: -2.76
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3