(1S,5R)-6-(cyclobutylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 344865
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)c1ccccn1
• InChI: InChI=1S/C18H23N3O2/c22-17-14-7-8-15(21(17)10-13-4-3-5-13)12-20(11-14)18(23)16-6-1-2-9-19-16/h1-2,6,9,13-15H,3-5,7-8,10-12H2/t14-,15+/m0/s1
• InChIKey: DZSNFIMAYNRQNF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4222158
• LogD (pH = 7.4): 1.4222317
• Log P: 1.4222318
• 摩尔折射率: 86.4886 cm^3
• 极化性: 33.400513 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.73
• LOG S: -2.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3