(1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 450519
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C22H26N2O2/c1-23-13-16-9-10-20(23)15-24(14-16)22(25)19-7-3-5-17(11-19)18-6-4-8-21(12-18)26-2/h3-8,11-12,16,20H,9-10,13-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: RGKPXUMGXWSSDT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(3-methoxyphenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3'-methoxy-3-biphenylyl)carbonyl]-6-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): 0.43699998
• LogD (pH = 7.4): 2.2071314
• Log P: 3.177998
• 摩尔折射率: 104.4007 cm^3
• 极化性: 41.46239 Å^3
• 极化表面积: 32.78 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: 2.67
• LOG S: -4.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3