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

• ChemBase编号: 426204
• 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(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H31N3O2/c1-5-10-21-11-7-8-20(19(21)25)9-12-22(14-20)18(24)17-13-15(3)23(6-2)16(17)4/h13H,5-12,14H2,1-4H3
• InChIKey: HSBOBBQVWZWTBZ-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-propyl-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): 2.1619675
• LogD (pH = 7.4): 2.1619685
• Log P: 2.1619685
• 摩尔折射率: 101.5188 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4