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

• ChemBase编号: 472811
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)O
• InChI: InChI=1S/C20H24ClN3O3/c1-12-18(13(2)27-22-12)11-23-8-14-3-5-16(10-23)24(9-14)20(26)17-7-15(21)4-6-19(17)25/h4,6-7,14,16,25H,3,5,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: IDHAQCYTWCHWAL-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9380565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9626711
• LogD (pH = 7.4): 2.4542937
• Log P: 2.4162402
• 摩尔折射率: 105.3828 cm^3
• 极化性: 39.577866 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.65
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3