1-tert-butyl-4-({[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 373752
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(N(CC2CN(C(=O)C2)C(C)(C)C)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-19(2,3)24-13-14(11-17(24)26)12-22(4)18-20-8-5-16(21-18)23-9-6-15(25)7-10-23/h5,8,14-15,25H,6-7,9-13H2,1-4H3
• InChIKey: FNSLKFQDROJHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl](methyl)amino]methyl}pyrrolidin-2-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): -0.13478449
• LogD (pH = 7.4): 0.9153653
• Log P: 1.0435808
• 摩尔折射率: 104.5637 cm^3
• 极化性: 38.82389 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5