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

• ChemBase编号: 698680
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H23N3O/c1-2-12-6-7-14(17-8-12)10-19-9-13-4-3-5-15(11-19)18-16(13)20/h6-8,13,15H,2-5,9-11H2,1H3,(H,18,20)/t13-,15+/m1/s1
• InChIKey: MEHRXFZLOTWNLN-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46932653
• LogD (pH = 7.4): 1.2357959
• Log P: 1.7149944
• 摩尔折射率: 78.8128 cm^3
• 极化性: 30.883041 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3