(1S,5R)-3-[3-(3-chlorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 334363
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3cc(Cl)ccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-10-9-22-17-7-6-15(19(22)24)12-21(13-17)18(23)8-5-14-3-2-4-16(20)11-14/h2-4,11,15,17H,5-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: ZHJPJNAKHJKMKM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-chlorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-chlorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-chlorophenyl)propanoyl]-6-(2-methoxyethyl)-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): 2.010711
• LogD (pH = 7.4): 2.0107112
• Log P: 2.0107112
• 摩尔折射率: 96.9752 cm^3
• 极化性: 37.812622 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: 2.27
• LOG S: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6