8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 315520
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C17H26N4O3/c1-4-21-11-13(12(2)18-21)10-20-7-5-17(6-8-20)14(16(23)24)9-15(22)19(17)3/h11,14H,4-10H2,1-3H3,(H,23,24)
• InChIKey: NEPDKXYVMALPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5864768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.11521
• LogD (pH = 7.4): -3.1650908
• Log P: -3.1138175
• 摩尔折射率: 101.4373 cm^3
• 极化性: 34.58802 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4