8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 565809
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H27N3O2/c1-5-21-13(2)10-15(14(21)3)17(23)20-8-6-18(7-9-20)11-16(22)19(4)12-18/h10H,5-9,11-12H2,1-4H3
• InChIKey: WKOPKIMCEJHMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.24
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 92.1944 cm^3
• 极化性: 34.335587 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7707034
• LogD (pH = 7.4): 0.7707037
• Log P: 0.7707037