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

• ChemBase编号: 865697
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)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)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H32N2O3/c1-28-15-14-25-20-11-10-18(21(25)26)16-24(17-20)22(27)23(12-6-3-7-13-23)19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3/t18-,20+/m0/s1
• InChIKey: JMASONCKDIFZHO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(1-phenylcyclohexanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(1-phenylcyclohexanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1-phenylcyclohexyl)carbonyl]-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): 2.9310772
• LogD (pH = 7.4): 2.9310784
• Log P: 2.9310784
• 摩尔折射率: 108.6457 cm^3
• 极化性: 42.555386 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5