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

• ChemBase编号: 193899
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: [C@@]12(C(=O)[C@@](CN(C2)C(=O)CCC)(CN(C1)C(=O)CCC)CCC)C
• Canonical SMILES: CCCC(=O)N1C[C@]2(C)CN(C[C@](C1)(C2=O)CCC)C(=O)CCC
• InChI: InChI=1S/C19H32N2O3/c1-5-8-15(22)20-11-18(4)12-21(16(23)9-6-2)14-19(13-20,10-7-3)17(18)24/h5-14H2,1-4H3/t18-,19+
• InChIKey: ASYMDOFLFNOPNA-KDURUIRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249809
• PubChem CID: 1798129

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6700258
• LogD (pH = 7.4): 2.67005
• Log P: 2.6700504
• 摩尔折射率: 93.8296 cm^3
• 极化性: 36.764854 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds