ethyl 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 483795
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C[C@H]2N(CCC1)CCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C15H24N4O3/c1-2-22-14(20)13-12(16-15(21)17-13)10-18-6-4-8-19-7-3-5-11(19)9-18/h11H,2-10H2,1H3,(H2,16,17,21)/t11-/m0/s1
• InChIKey: CIALPVNHWPWWJA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.842716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2501214
• LogD (pH = 7.4): -2.497218
• Log P: -1.0911266
• 摩尔折射率: 84.3839 cm^3
• 极化性: 32.12704 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.57
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5