(1S,5R)-3-{[3-(3-methoxyphenyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 741697
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c2cc(OC)ccc2)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C22H26N2O2/c1-23-20-10-9-19(22(23)25)14-24(15-20)13-16-5-3-6-17(11-16)18-7-4-8-21(12-18)26-2/h3-8,11-12,19-20H,9-10,13-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: ASWOHBSERZFKEG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(3-methoxyphenyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(3-methoxyphenyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3'-methoxy-3-biphenylyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6351783
• LogD (pH = 7.4): 2.4050224
• Log P: 3.1618664
• 摩尔折射率: 103.7448 cm^3
• 极化性: 41.683846 Å^3
• 极化表面积: 32.78 Å^2