ethyl 2-[4-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 711268
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3ccc(CC(=O)OCC)cc3)C1)CN(CC2)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C19H28N4O3/c1-3-26-18(24)10-14-4-6-15(7-5-14)20-19(25)21-16-11-17-13-22(2)8-9-23(17)12-16/h4-7,16-17H,3,8-13H2,1-2H3,(H2,20,21,25)/t16-,17-/m0/s1
• InChIKey: AUZVKKYDNNARGM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.540458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9397092
• LogD (pH = 7.4): -0.24529506
• Log P: 1.11527
• 摩尔折射率: 101.6257 cm^3
• 极化性: 38.96467 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6