(1R,5R)-6-benzyl-3-(2,6-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 669971
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)OC
• InChI: InChI=1S/C23H28N2O3/c1-27-20-9-6-10-21(28-2)22(20)23(26)25-15-18-11-12-19(16-25)24(14-18)13-17-7-4-3-5-8-17/h3-10,18-19H,11-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZTBGDKVIDZZZCH-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4301886
• LogD (pH = 7.4): 2.2040043
• Log P: 3.0975745
• 摩尔折射率: 110.3403 cm^3
• 极化性: 42.59273 Å^3
• 极化表面积: 42.01 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: 3.06
• LOG S: -4.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5