(1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 606299
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(C)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)Cc1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-6-2-3-7-17(16)12-21(26)24-13-18-9-10-20(15-24)25(22(18)27)14-19-8-4-5-11-23-19/h2-8,11,18,20H,9-10,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: KATYLKZZQQISRP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methylphenyl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0930946
• LogD (pH = 7.4): 2.11054
• Log P: 2.1107674
• 摩尔折射率: 103.5006 cm^3
• 极化性: 40.158108 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4