(1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 689483
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)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)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H26N2O3/c1-4-9-21-15-7-6-14(18(21)22)11-20(12-15)19(23)16-8-5-13(2)10-17(16)24-3/h5,8,10,14-15H,4,6-7,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ATCAGFDOIAQESF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-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): 2.263988
• LogD (pH = 7.4): 2.2639885
• Log P: 2.2639885
• 摩尔折射率: 93.2515 cm^3
• 极化性: 35.61827 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4