3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 374108
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CCC3(CC2)CCN(C(=O)CC3)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H31N5O2/c1-23-13-7-20(6-2-18(23)27)8-14-25(15-9-20)19-21-10-3-17(22-19)24-11-4-16(26)5-12-24/h3,10,16,26H,2,4-9,11-15H2,1H3
• InChIKey: QBWTZGLFTQAIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-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): -0.13252416
• LogD (pH = 7.4): 0.90999436
• Log P: 1.0303309
• 摩尔折射率: 107.4804 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.23
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2