(1s,5s)-3,7-bis(4-methoxybenzoyl)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 194241
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: [C@@]12(C(=O)[C@@](CN(C(=O)c3ccc(cc3)OC)C2)(CN(C(=O)c2ccc(cc2)OC)C1)CCC)C
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccc(cc1)OC)C)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C27H32N2O5/c1-5-14-27-17-28(23(30)19-6-10-21(33-3)11-7-19)15-26(2,25(27)32)16-29(18-27)24(31)20-8-12-22(34-4)13-9-20/h6-13H,5,14-18H2,1-4H3/t26-,27+
• InChIKey: AJORMCDAWCBWEW-MKPDMIMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250151
• PubChem CID: 1305492

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7728286
• LogD (pH = 7.4): 3.7728474
• Log P: 3.7728477
• 摩尔折射率: 129.6412 cm^3
• 极化性: 49.506645 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds