9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 849548
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H29N5O2/c1-22-14-19(6-4-17(22)26)7-11-23(12-8-19)18-20-9-5-16(21-18)24-10-2-3-15(25)13-24/h5,9,15,25H,2-4,6-8,10-14H2,1H3
• InChIKey: LPTZTZSPVBTXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(3-hydroxy-1-piperidinyl)-2-pyrimidinyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04698134
• LogD (pH = 7.4): 1.0838201
• Log P: 1.1990726
• 摩尔折射率: 102.5046 cm^3
• 极化性: 38.102623 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: 1.09
• LOG S: -2.75
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2