4-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 535286
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H30N2O2/c1-24(2,28)13-12-18-8-10-20(11-9-18)23(27)26-17-21-14-22(26)16-25(21)15-19-6-4-3-5-7-19/h3-11,21-22,28H,12-17H2,1-2H3/t21-,22-/m0/s1
• InChIKey: UDZHAHGPYBDSQB-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5403413
• LogD (pH = 7.4): 3.1700766
• Log P: 3.5138316
• 摩尔折射率: 113.0582 cm^3
• 极化性: 43.630764 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6