(1S,5R)-3-(2-hydroxy-3-methylbenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 701967
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C20H26N2O3/c1-13(2)9-10-22-16-8-7-15(19(22)24)11-21(12-16)20(25)17-6-4-5-14(3)18(17)23/h4-6,9,15-16,23H,7-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: YXVXYOISHXDHFO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.550122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2496257
• LogD (pH = 7.4): 3.2205198
• Log P: 3.2500103
• 摩尔折射率: 98.6148 cm^3
• 极化性: 37.14337 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.56
• LOG S: -3.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3