2-amino-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 654733
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(C(N)(C)C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C15H28N2O3/c1-11-10-17(13(18)14(2,3)16)7-6-15(11,19)12-4-8-20-9-5-12/h11-12,19H,4-10,16H2,1-3H3/t11-,15+/m1/s1
• InChIKey: FRKLMSKMSHZSNU-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (3R*,4R*)-3-methyl-1-(2-methylalanyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1431432
• LogD (pH = 7.4): -1.6156902
• Log P: -0.3625972
• 摩尔折射率: 78.15 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 0.1
• LOG S: -2.67
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2