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

• ChemBase编号: 495803
• 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)CC1CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C22H33N3O2/c1-23(11-12-26)20-9-6-19(7-10-20)22(27)25-15-18-5-8-21(16-25)24(14-18)13-17-3-2-4-17/h6-7,9-10,17-18,21,26H,2-5,8,11-16H2,1H3/t18-,21-/m1/s1
• InChIKey: OBGBXNQSDHIISL-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.002296
• LogD (pH = 7.4): 0.4097913
• Log P: 2.3315318
• 摩尔折射率: 110.0652 cm^3
• 极化性: 41.88051 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: 2.27
• LOG S: -3.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6