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

• ChemBase编号: 598192
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C19H26N2O3/c1-13-4-5-14(2)17(10-13)19(23)20-11-15-6-7-16(12-20)21(18(15)22)8-9-24-3/h4-5,10,15-16H,6-9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JTMMRJFYFXPAHR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,5-dimethylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,5-dimethylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,5-dimethylbenzoyl)-6-(2-methoxyethyl)-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): 2.0087748
• LogD (pH = 7.4): 2.0087752
• Log P: 2.0087752
• 摩尔折射率: 93.6004 cm^3
• 极化性: 35.556892 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: 1.08
• LOG S: -2.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4