(1S,5R)-6-(cyclobutylmethyl)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 389464
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)C1CCCCC1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H34N4O/c28-23-20-9-10-21(27(23)14-17-5-4-6-17)16-26(15-20)13-18-11-24-22(25-12-18)19-7-2-1-3-8-19/h11-12,17,19-21H,1-10,13-16H2/t20-,21+/m0/s1
• InChIKey: MORWVACOCREONL-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8069043
• LogD (pH = 7.4): 3.2327385
• Log P: 3.4067037
• 摩尔折射率: 111.1793 cm^3
• 极化性: 43.267597 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5