{4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methanol

• ChemBase编号: 361846
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-14-16-4-7-18(8-5-16)20(24)22-12-17-6-9-19(13-22)21(11-17)10-15-2-1-3-15/h4-5,7-8,15,17,19,23H,1-3,6,9-14H2/t17-,19-/m1/s1
• InChIKey: ZQPQWXHRHZZAHB-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1687139
• LogD (pH = 7.4): 0.27864015
• Log P: 2.1462402
• 摩尔折射率: 96.1602 cm^3
• 极化性: 37.05259 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: 1.42
• LOG S: -2.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4