(1R,5R)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 666226
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-22-13-16-11-12-17(22)15-23(14-16)21(24)19-9-5-6-10-20(19)25-18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: CBGJEROFBKITKD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5274574
• LogD (pH = 7.4): 2.3013918
• Log P: 3.1887312
• 摩尔折射率: 99.0421 cm^3
• 极化性: 38.296852 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3