(1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 855881
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-16-6-5-9-19(22-16)14-23-13-18-10-11-20(15-23)24(21(18)25)12-17-7-3-2-4-8-17/h2-9,18,20H,10-15H2,1H3/t18-,20+/m0/s1
• InChIKey: FZARPWODKMDPNP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(6-methyl-2-pyridinyl)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): 0.8805383
• LogD (pH = 7.4): 2.2456589
• Log P: 2.3919551
• 摩尔折射率: 98.6704 cm^3
• 极化性: 38.64806 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4