(1S,5R)-6-benzyl-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 397493
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(OC)ccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-29-22-9-5-8-18(14-22)10-13-23(27)25-16-20-11-12-21(17-25)26(24(20)28)15-19-6-3-2-4-7-19/h2-9,14,20-21H,10-13,15-17H2,1H3/t20-,21+/m0/s1
• InChIKey: NRUWXSXGKHNWSZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(3-methoxyphenyl)propanoyl]-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): 3.0204437
• LogD (pH = 7.4): 3.020444
• Log P: 3.020444
• 摩尔折射率: 112.2027 cm^3
• 极化性: 43.65259 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6