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

• ChemBase编号: 708282
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C19H29N3O3/c1-4-22-14(2)12-16(15(22)3)17(24)21-9-7-19(13-21)6-5-8-20(10-11-23)18(19)25/h12,23H,4-11,13H2,1-3H3
• InChIKey: NOLKLRRNQOEZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-(2-hydroxyethyl)-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): 0.5925356
• LogD (pH = 7.4): 0.59253603
• Log P: 0.59253603
• 摩尔折射率: 98.5385 cm^3
• 极化性: 36.81395 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: 0.32
• LOG S: -3.32
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4