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

• ChemBase编号: 324263
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-12-10-21(14-23)9-6-11-22-20(21)26/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: NNIJPMHBBXWSBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.398224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3601122
• LogD (pH = 7.4): 2.3601124
• Log P: 2.3601124
• 摩尔折射率: 112.6978 cm^3
• 极化性: 39.153248 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: 1.23
• LOG S: -2.81
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2