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

• ChemBase编号: 191109
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: [C@@]12(C(=O)[C@](CN(C(=O)c3ccc(cc3)C)C1)(CN(C(=O)c1ccc(cc1)C)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN(C[C@@](C2=O)(CN(C1)C(=O)c1ccc(cc1)C)CCC)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H36N2O3/c1-5-15-28-17-30(25(32)23-11-7-21(3)8-12-23)19-29(16-6-2,27(28)34)20-31(18-28)26(33)24-13-9-22(4)10-14-24/h7-14H,5-6,15-20H2,1-4H3/t28-,29+
• InChIKey: DEJXQAPCUBVGRF-ISILISOKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247019
• PubChem CID: 1326369

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0041533
• LogD (pH = 7.4): 6.00417
• Log P: 6.0041704
• 摩尔折射率: 135.9992 cm^3
• 极化性: 51.670532 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 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