1-methyl-2-oxo-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 835374
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H27N5O3/c1-3-6-19-17-20-10-13(11-21-17)12-23-7-4-18(5-8-23)14(16(25)26)9-15(24)22(18)2/h10-11,14H,3-9,12H2,1-2H3,(H,25,26)(H,19,20,21)
• InChIKey: KLRFFXXEBYUHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6143053
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9097946
• LogD (pH = 7.4): -3.0451944
• Log P: -2.9114313
• 摩尔折射率: 99.2705 cm^3
• 极化性: 37.294716 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.16
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6