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

• ChemBase编号: 331925
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cnccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c26-21(11-8-17-7-4-12-23-13-17)24-15-19-9-10-20(16-24)25(22(19)27)14-18-5-2-1-3-6-18/h1-7,12-13,19-20H,8-11,14-16H2/t19-,20+/m0/s1
• InChIKey: FRKDDRSYCPJGKM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(3-pyridinyl)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): 1.8685308
• LogD (pH = 7.4): 1.9591205
• Log P: 1.9604428
• 摩尔折射率: 103.5826 cm^3
• 极化性: 40.23564 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5