(1S,5R)-3-[(6-ethoxypyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 818226
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H23N3O2/c1-2-21-15-7-6-12(8-17-15)9-19-10-13-4-3-5-14(11-19)18-16(13)20/h6-8,13-14H,2-5,9-11H2,1H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: FRMAUFFTYOJIEM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-ethoxypyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(6-ethoxypyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(6-ethoxypyridin-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.820209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1320322
• LogD (pH = 7.4): 0.6415851
• Log P: 1.4691267
• 摩尔折射率: 81.2181 cm^3
• 极化性: 31.642025 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4