1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 506097
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2)9-14-10-20(3,12-19)13-23(14)18(25)17-8-16(26-21-17)11-22-6-4-15(24)5-7-22/h8,14-15,24H,4-7,9-13H2,1-3H3/t14-,20-/m1/s1
• InChIKey: UYGBUOXOXKJYCM-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-[(3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028815558
• LogD (pH = 7.4): 1.3003793
• Log P: 1.4123003
• 摩尔折射率: 100.7193 cm^3
• 极化性: 38.596592 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3