3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 537510
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CC1CN(C(=O)C1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C18H22N4O3/c23-15-10-13(11-21(15)14-4-2-1-3-5-14)12-22-16(24)18(20-17(22)25)6-8-19-9-7-18/h1-5,13,19H,6-12H2,(H,20,25)
• InChIKey: FLRWGVNIPYRKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-oxo-1-phenyl-3-pyrrolidinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.453991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7835176
• LogD (pH = 7.4): -3.0861328
• Log P: -0.76473075
• 摩尔折射率: 91.1114 cm^3
• 极化性: 35.413086 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3