8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 856255
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(C2)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H26N4O3/c1-11-13(12(2)20-19-11)3-4-15(22)21-7-5-17(6-8-21)9-14(16(23)24)18-10-17/h14,18H,3-10H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: IBVDNSRCLPHNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7286122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.44511
• LogD (pH = 7.4): -2.4417498
• Log P: -2.4417648
• 摩尔折射率: 90.4816 cm^3
• 极化性: 34.591747 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -4.08
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4