8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 756205
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(N2CCC3(CC(NC3)C(=O)O)CC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O3/c24-16(23-5-1-2-6-23)14-10-19-11-15(21-14)22-7-3-18(4-8-22)9-13(17(25)26)20-12-18/h10-11,13,20H,1-9,12H2,(H,25,26)
• InChIKey: XFOFBVJKSBEXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.2536399
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.442699
• LogD (pH = 7.4): -2.442721
• Log P: -2.442686
• 摩尔折射率: 95.9979 cm^3
• 极化性: 36.378002 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -4.79
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3