2-ethyl-8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479181
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CC)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nccc(n2)N2CCC(CC2)O)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-2-23-14-20(9-4-18(23)27)8-3-11-25(15-20)19-21-10-5-17(22-19)24-12-6-16(26)7-13-24/h5,10,16,26H,2-4,6-9,11-15H2,1H3
• InChIKey: WVAZWPKFIFNJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09437617
• LogD (pH = 7.4): 1.1354221
• Log P: 1.2543851
• 摩尔折射率: 107.32 cm^3
• 极化性: 39.939003 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3