1,3-dimethyl 5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 367946
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)N2CC[C@H]3N([C@@H](C2)CC3)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H25N3O5/c1-21-15-4-5-16(21)11-22(7-6-15)19(25)20-14-9-12(17(23)26-2)8-13(10-14)18(24)27-3/h8-10,15-16H,4-7,11H2,1-3H3,(H,20,25)/t15-,16+/m0/s1
• InChIKey: ZJOQBQARDIPEEM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonylamino]benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.664117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3545136
• LogD (pH = 7.4): 0.30226153
• Log P: 1.7641276
• 摩尔折射率: 101.2386 cm^3
• 极化性: 38.201008 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.1
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5