methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate

• ChemBase编号: 402102
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(C(=O)CCC(=O)OC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COC(=O)CCC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C13H22N2O3/c1-14-10-3-4-11(14)9-15(8-7-10)12(16)5-6-13(17)18-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: JPCXQRJAHCKBNR-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-4-oxobutanoate
• 别名: methyl 4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3478622
• LogD (pH = 7.4): -1.7262343
• Log P: -0.17976847
• 摩尔折射率: 67.7186 cm^3
• 极化性: 26.743206 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4