2-[methyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase编号: 348533
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)10-11-24-14-18-4-7-21(24)16-25(15-18)22(27)19-5-8-20(9-6-19)23(3)12-13-26/h5-6,8-10,18,21,26H,4,7,11-16H2,1-3H3/t18-,21-/m1/s1
• InChIKey: HNDWRBJSRQHFDW-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl})amino]ethanol
• 别名: 2-[methyl(4-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32922098
• LogD (pH = 7.4): 1.4352108
• Log P: 2.4676318
• 摩尔折射率: 112.6404 cm^3
• 极化性: 42.37005 Å^3
• 极化表面积: 47.02 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: 2.63
• LOG S: -4.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6