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

• ChemBase编号: 624257
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(cc1)CC)Cc1ncccc1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O/c1-2-16-6-8-19(23-11-16)13-24-12-17-7-9-20(15-24)25(21(17)26)14-18-5-3-4-10-22-18/h3-6,8,10-11,17,20H,2,7,9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: MGGMXBMTOMTAQA-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-ethyl-2-pyridinyl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8523663
• LogD (pH = 7.4): 2.0038252
• Log P: 2.0823743
• 摩尔折射率: 101.042 cm^3
• 极化性: 39.5796 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5