(1s,5s)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 191162
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)c3ccc(cc3)C)C1)(CN(C(=O)c1ccc(cc1)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccc(cc1)C)CC)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H32N2O3/c1-5-26-15-28(23(30)21-11-7-19(3)8-12-21)17-27(6-2,25(26)32)18-29(16-26)24(31)22-13-9-20(4)10-14-22/h7-14H,5-6,15-18H2,1-4H3/t26-,27+
• InChIKey: WEMAFFHMBBZYCG-MKPDMIMOSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: (1R,5S)-1,5-diethyl-3,7-bis(4-methylbenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164247072
• PubChem CID: 1327257

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.115016
• LogD (pH = 7.4): 5.1150327
• Log P: 5.1150327
• 摩尔折射率: 126.7972 cm^3
• 极化性: 47.98634 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds