3-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 714592
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cn(nc1)CCC(=O)O)CC2)N(C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H24N6O3/c1-20(2)15-18-14(25)16(19-15)4-7-21(8-5-16)10-12-9-17-22(11-12)6-3-13(23)24/h9,11H,3-8,10H2,1-2H3,(H,23,24)(H,18,19,25)
• InChIKey: LATNQSDWZVQBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6062758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7584443
• LogD (pH = 7.4): -3.4972339
• Log P: -3.4602098
• 摩尔折射率: 103.0855 cm^3
• 极化性: 34.812637 Å^3
• 极化表面积: 103.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.28
• 极化表面积: 103.06 Å^2
• 可自由旋转的化学键: 6