(1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 647017
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)c1ccncc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1ccncc1
• InChI: InChI=1S/C17H23N3O/c21-17-14-4-5-16(20(17)10-13-2-1-3-13)12-19(11-14)15-6-8-18-9-7-15/h6-9,13-14,16H,1-5,10-12H2/t14-,16+/m0/s1
• InChIKey: ZRZAAYPLNBGVEN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-pyridinyl)-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): 0.8634902
• LogD (pH = 7.4): 1.0112246
• Log P: 1.8464329
• 摩尔折射率: 82.4174 cm^3
• 极化性: 31.684414 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3