ethyl 3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}propanoate

• ChemBase编号: 752160
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1(C(=O)NCCC(=O)OCC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C14H25N3O3/c1-3-20-13(18)6-8-15-14(19)17-9-7-11-4-5-12(10-17)16(11)2/h11-12H,3-10H2,1-2H3,(H,15,19)/t11-,12+/m0/s1
• InChIKey: SPMQSCUUNVVBGR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonylamino]propanoate
• 别名: ethyl 3-({[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 15.397511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.191785
• LogD (pH = 7.4): -1.5557047
• Log P: -0.042696685
• 摩尔折射率: 75.9313 cm^3
• 极化性: 29.728222 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5