8-(6-cyclopropylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 825001
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(C3CC3)ncn1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-7-23-12-19(11-16(23)18(24)25)5-8-22(9-6-19)17-10-15(14-3-4-14)20-13-21-17/h10,13-14,16H,2-9,11-12H2,1H3,(H,24,25)
• InChIKey: KNJAUWRSHOEUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-cyclopropylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-cyclopropylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2899549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4134871
• LogD (pH = 7.4): -0.11207501
• Log P: -0.10829619
• 摩尔折射率: 97.4932 cm^3
• 极化性: 37.08032 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5