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

• ChemBase编号: 362398
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-14-6-7-15(19-14)16(22)20-11-9-18(12-20)8-5-10-21(13(2)3)17(18)23/h6-7,13,19H,4-5,8-12H2,1-3H3
• InChIKey: NCYHWKHFMJDIKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7184986
• LogD (pH = 7.4): 1.7184991
• Log P: 1.7184992
• 摩尔折射率: 91.0201 cm^3
• 极化性: 34.492016 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3