1-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 519261
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H29N3O3/c23-16-6-8-21(9-7-16)13-17-11-18(20-25-17)19(24)22-10-5-14-3-1-2-4-15(14)12-22/h11,14-16,23H,1-10,12-13H2/t14-,15-/m0/s1
• InChIKey: HWMLVVIPUVDVJS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-({3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]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): -0.25471014
• LogD (pH = 7.4): 1.0169193
• Log P: 1.128861
• 摩尔折射率: 96.7063 cm^3
• 极化性: 36.760815 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: -0.46
• LOG S: -2.65
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3