8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 629018
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-23(2)18-21-14-6-4-3-5-13(14)16(22-18)24-9-7-19(8-10-24)11-15(17(25)26)20-12-19/h15,20H,3-12H2,1-2H3,(H,25,26)
• InChIKey: OEBFVYSGEFGKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.278333
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4304696
• LogD (pH = 7.4): -0.12457837
• Log P: 0.083802454
• 摩尔折射率: 102.3682 cm^3
• 极化性: 38.15416 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: 2.66
• LOG S: -6.16
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3