8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 596100
• 分子式: C17H24FN5O2
• 平均质量: 349.4031632
• 单一同位素质量: 349.19140325
• SMILES: n1c(N2CCC3(CC(NC3)C(=O)O)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H24FN5O2/c18-12-10-19-16(21-14(12)22-5-1-2-6-22)23-7-3-17(4-8-23)9-13(15(24)25)20-11-17/h10,13,20H,1-9,11H2,(H,24,25)
• InChIKey: QIJCUYJYXZESSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.0937989
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8090772
• LogD (pH = 7.4): -0.6870188
• Log P: -0.6857831
• 摩尔折射率: 93.0672 cm^3
• 极化性: 34.370716 Å^3
• 极化表面积: 81.59 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: 2.33
• LOG S: -5.81
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3