(1S,5R)-3-(2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 426068
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2c(C)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-3-10-20-15-9-8-14(17(20)21)11-19(12-15)18(22)16-7-5-4-6-13(16)2/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RNKNTYAFZRZDPO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4216592
• LogD (pH = 7.4): 2.4216597
• Log P: 2.4216597
• 摩尔折射率: 86.7883 cm^3
• 极化性: 33.091072 Å^3
• 极化表面积: 40.62 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: 1.67
• LOG S: -2.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3