(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 399329
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: C1(=O)N[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C14H20N4O/c15-13-10(4-2-6-16-13)7-18-8-11-3-1-5-12(9-18)17-14(11)19/h2,4,6,11-12H,1,3,5,7-9H2,(H2,15,16)(H,17,19)/t11-,12+/m1/s1
• InChIKey: GKVZTWDTABGAKU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2-aminopyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.221763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3702796
• LogD (pH = 7.4): -0.5688367
• Log P: 0.4410641
• 摩尔折射率: 74.7067 cm^3
• 极化性: 28.418818 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.52
• LOG S: -1.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2