1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2,2-diphenylethan-1-one

• ChemBase编号: 621928
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-23-14-17-12-13-20(23)16-24(15-17)22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20-21H,12-16H2,1H3/t17-,20-/m1/s1
• InChIKey: BBLLKSZZCKOUFL-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2,2-diphenylethanone
• 别名: (1R*,5R*)-3-(diphenylacetyl)-6-methyl-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): 0.50675184
• LogD (pH = 7.4): 2.2649047
• Log P: 3.3453996
• 摩尔折射率: 101.5222 cm^3
• 极化性: 39.648 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3