(1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 781132
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1([C@H]2CN(Cc3cc(no3)c3ccccc3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-3-7-19(8-4-1)15-27-16-20-11-12-22(27)17-26(14-20)18-23-13-24(25-28-23)21-9-5-2-6-10-21/h1-10,13,20,22H,11-12,14-18H2/t20-,22+/m0/s1
• InChIKey: WNESJFTUNVNUQU-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(3-phenylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7797014
• LogD (pH = 7.4): 2.8358722
• Log P: 4.373944
• 摩尔折射率: 113.1685 cm^3
• 极化性: 45.101463 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.5
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5