8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 503343
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-11-13(9-19-15(21-11)12-2-3-12)16(23)22-6-4-18(5-7-22)8-14(17(24)25)20-10-18/h9,12,14,20H,2-8,10H2,1H3,(H,24,25)
• InChIKey: WXPASHXXROHGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.92602265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.218614
• LogD (pH = 7.4): -2.2185066
• Log P: -2.2184603
• 摩尔折射率: 91.68 cm^3
• 极化性: 35.069973 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -4.24
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3