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

• ChemBase编号: 836158
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H25N3O2/c1-4-20-12(2)10-14(13(20)3)15(21)19-9-7-17(11-19)6-5-8-18-16(17)22/h10H,4-9,11H2,1-3H3,(H,18,22)
• InChIKey: ZGEYPEIPRACLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.394237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0589617
• LogD (pH = 7.4): 1.058962
• Log P: 1.058962
• 摩尔折射率: 87.3495 cm^3
• 极化性: 32.49807 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.63
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2