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

• ChemBase编号: 441119
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-6-22-15(4)12-17(16(22)5)18(24)21-11-9-20(13-21)8-7-10-23(14(2)3)19(20)25/h12,14H,6-11,13H2,1-5H3
• InChIKey: CIZRCRAMZFCXLL-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-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0560203
• LogD (pH = 7.4): 2.056021
• Log P: 2.056021
• 摩尔折射率: 101.4136 cm^3
• 极化性: 38.013035 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3