(1S,5R)-6-methyl-3-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 691009
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCN3C(=O)c4c(C3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-20-15-7-6-14(18(20)24)11-22(12-15)17(23)8-9-21-10-13-4-2-3-5-16(13)19(21)25/h2-5,14-15H,6-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UWJNEPUCFNNJJW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13554053
• LogD (pH = 7.4): 0.13554084
• Log P: 0.13554086
• 摩尔折射率: 93.4287 cm^3
• 极化性: 35.51386 Å^3
• 极化表面积: 60.93 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: -0.23
• LOG S: -2.8
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3