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

• ChemBase编号: 552183
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C17H24N4O/c18-16-13(2-1-7-19-16)9-20-10-14-5-6-15(11-20)21(17(14)22)8-12-3-4-12/h1-2,7,12,14-15H,3-6,8-11H2,(H2,18,19)/t14-,15+/m0/s1
• InChIKey: RAAIIWJLEHPKCU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-aminopyridin-3-yl)methyl]-6-(cyclopropylmethyl)-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: 1
• LogD (pH = 5.5): -1.2086629
• LogD (pH = 7.4): 0.5322947
• Log P: 1.0007488
• 摩尔折射率: 86.9444 cm^3
• 极化性: 33.21344 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 0.87
• LOG S: -2.13
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4