4-chloro-2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 528650
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)O
• InChI: InChI=1S/C19H23ClN2O3/c20-14-5-7-17(23)16(8-14)19(25)22-10-12-4-6-15(22)11-21(9-12)18(24)13-2-1-3-13/h5,7-8,12-13,15,23H,1-4,6,9-11H2/t12-,15+/m0/s1
• InChIKey: LXTWVHJJZUYIPH-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 4-chloro-2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.643418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.087094
• LogD (pH = 7.4): 2.8958704
• Log P: 3.0901825
• 摩尔折射率: 95.8584 cm^3
• 极化性: 36.798088 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2