8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 667722
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c(ncn1)ccc(c2)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N4O2/c1-12-2-3-14-13(8-12)16(21-11-20-14)22-6-4-18(5-7-22)9-15(17(23)24)19-10-18/h2-3,8,11,15,19H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: NYFXULWZLKQTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-methylquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-methyl-4-quinazolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5793792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23332281
• LogD (pH = 7.4): -0.13321798
• Log P: -0.13226542
• 摩尔折射率: 92.0546 cm^3
• 极化性: 36.098907 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.72
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2