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

• ChemBase编号: 835102
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-24-21-10-9-19(22(24)27)14-26(15-21)23(28)16-7-4-8-20(11-16)25-12-17-5-2-3-6-18(17)13-25/h2-8,11,19,21H,9-10,12-15H2,1H3/t19-,21+/m0/s1
• InChIKey: FFDCRAFAXCTFHL-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-6-methyl-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): 2.6126487
• LogD (pH = 7.4): 2.6126523
• Log P: 2.6126523
• 摩尔折射率: 110.0703 cm^3
• 极化性: 41.32214 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2