2-cyclopropanecarbonyl-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 787470
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: Fc1cnc(nc1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21FN4O3/c18-12-8-19-16(20-9-12)21-5-3-17(4-6-21)7-13(15(24)25)22(10-17)14(23)11-1-2-11/h8-9,11,13H,1-7,10H2,(H,24,25)
• InChIKey: DTLHTOMHYPHTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(5-fluoro-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3611352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0617889
• LogD (pH = 7.4): -2.3458364
• Log P: 1.0677723
• 摩尔折射率: 87.7492 cm^3
• 极化性: 32.98236 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3