8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 664089
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C15H23N3O4/c19-12-2-1-5-18(12)9-13(20)17-6-3-15(4-7-17)8-11(14(21)22)16-10-15/h11,16H,1-10H2,(H,21,22)
• InChIKey: YMLCWXPVIWNCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-oxo-1-pyrrolidinyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.7476842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0103126
• LogD (pH = 7.4): -4.010334
• Log P: -4.010271
• 摩尔折射率: 78.3256 cm^3
• 极化性: 30.722647 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -3.74
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3