(1S,5R)-3-[3-(4-methoxyphenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 501339
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(cc3)OC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-29-21-10-5-17(6-11-21)7-12-22(27)25-14-18-8-9-20(16-25)26(23(18)28)15-19-4-2-3-13-24-19/h2-6,10-11,13,18,20H,7-9,12,14-16H2,1H3/t18-,20+/m0/s1
• InChIKey: MZPHAEJZRQMITA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-methoxyphenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4-methoxyphenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4-methoxyphenyl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8665705
• LogD (pH = 7.4): 1.884016
• Log P: 1.8842434
• 摩尔折射率: 109.5236 cm^3
• 极化性: 42.75599 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6