1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-hydroxyadamantan-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 584745
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCC1(C2CC3CC1CC(C2)C3)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1(O)C2CC3CC1CC(C2)C3)CC1CC1
• InChI: InChI=1S/C21H34N2O3/c24-19-20(25,4-1-5-23(19)11-14-2-3-14)12-22-13-21(26)17-7-15-6-16(9-17)10-18(21)8-15/h14-18,22,25-26H,1-13H2
• InChIKey: DVAPFJVRYDXBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-hydroxyadamantan-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-hydroxyadamantan-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-hydroxy-2-adamantyl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442037
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0175805
• LogD (pH = 7.4): -0.7702941
• Log P: 1.1191705
• 摩尔折射率: 99.511 cm^3
• 极化性: 39.74477 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6