(1S,6R)-9-{[4-(2-methylpropyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 496220
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)9-14-3-5-15(6-4-14)12-20-16-7-8-17(20)11-19-18(21)10-16/h3-6,13,16-17H,7-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: MFWJLFOQSHKTKQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-(2-methylpropyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-(2-methylpropyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(4-isobutylbenzyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.63773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25433192
• LogD (pH = 7.4): 1.1361578
• Log P: 3.0897565
• 摩尔折射率: 85.8078 cm^3
• 极化性: 33.636417 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4