2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 432214
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)CN1CCCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H36N2O2/c25-20(15-21-12-17-9-18(13-21)11-19(10-17)14-21)24-7-3-22(26,4-8-24)16-23-5-1-2-6-23/h17-19,26H,1-16H2
• InChIKey: HHJLFLRXBLBJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8122019
• LogD (pH = 7.4): -0.7104385
• Log P: 1.6190904
• 摩尔折射率: 103.7271 cm^3
• 极化性: 40.958195 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4