2-(dimethylamino)-8-(2-oxo-1-phenylpyrrolidine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 724545
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)C1C(=O)N(CC1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19-21-18(28)20(22-19)9-12-24(13-10-20)16(26)15-8-11-25(17(15)27)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,21,22,28)
• InChIKey: OXEBBQSXSSVWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(2-oxo-1-phenylpyrrolidine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(2-oxo-1-phenylpyrrolidine-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(2-oxo-1-phenylpyrrolidin-3-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.746426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50821126
• LogD (pH = 7.4): -0.10744208
• Log P: -0.0989094
• 摩尔折射率: 103.6369 cm^3
• 极化性: 39.444954 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3