(1R,5R)-3-(2,5-dimethylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507764
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O/c1-16-6-7-17(2)21(11-16)22(26)25-13-18-8-9-20(15-25)24(12-18)14-19-5-3-4-10-23-19/h3-7,10-11,18,20H,8-9,12-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: BRXQNJSCROQBNS-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,5-dimethylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,5-dimethylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2,5-dimethylbenzoyl)-6-(2-pyridinylmethyl)-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): 1.7667944
• LogD (pH = 7.4): 3.149544
• Log P: 3.3035593
• 摩尔折射率: 104.8172 cm^3
• 极化性: 40.194046 Å^3
• 极化表面积: 36.44 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: 2.06
• LOG S: -2.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3