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

• ChemBase编号: 651270
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCC)C
• InChI: InChI=1S/C20H31N3O2/c1-3-10-22-13-16-4-7-19(22)15-23(14-16)20(25)17-5-8-18(9-6-17)21(2)11-12-24/h5-6,8-9,16,19,24H,3-4,7,10-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: YKTZZBQNVLHPFA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl})amino]ethanol
• 别名: 2-[methyl(4-{[(1R*,5R*)-6-propyl-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): -1.1957676
• LogD (pH = 7.4): 0.41501218
• Log P: 1.9857162
• 摩尔折射率: 102.7948 cm^3
• 极化性: 38.925716 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: 1.87
• LOG S: -3.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6