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

• ChemBase编号: 746360
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H31N3O3/c1-5-23-15(2)13-17(16(23)3)18(24)22-10-8-20(14-22)7-6-9-21(19(20)25)11-12-26-4/h13H,5-12,14H2,1-4H3
• InChIKey: JGIGKEUZPLQOKM-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-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2356621
• LogD (pH = 7.4): 1.2356626
• Log P: 1.2356626
• 摩尔折射率: 103.2897 cm^3
• 极化性: 38.721 Å^3
• 极化表面积: 54.78 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: 0
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5