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

• ChemBase编号: 671776
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H23N5O/c20-18-14(4-3-9-22-18)10-23-11-15-6-7-17(13-23)24(19(15)25)12-16-5-1-2-8-21-16/h1-5,8-9,15,17H,6-7,10-13H2,(H2,20,22)/t15-,17+/m0/s1
• InChIKey: CUUFBKBMMDJRDF-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0876175
• LogD (pH = 7.4): 0.53135633
• Log P: 0.8084441
• 摩尔折射率: 96.9359 cm^3
• 极化性: 37.110474 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.82
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4