8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 460333
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H29N5O3/c1-22-13-19(12-15(22)17(26)27)5-10-24(11-6-19)18-20-7-2-16(21-18)23-8-3-14(25)4-9-23/h2,7,14-15,25H,3-6,8-13H2,1H3,(H,26,27)
• InChIKey: PPJGAUWKAOLFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0647769
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8766282
• LogD (pH = 7.4): -1.8795722
• Log P: -1.816214
• 摩尔折射率: 104.3288 cm^3
• 极化性: 38.954468 Å^3
• 极化表面积: 93.03 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: 0.96
• LOG S: -4.83
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3