ethyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 838838
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C[C@H]2[C@](CC1)(O)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C16H25N3O4/c1-2-23-14(20)13-12(17-15(21)18-13)10-19-8-7-16(22)6-4-3-5-11(16)9-19/h11,22H,2-10H2,1H3,(H2,17,18,21)/t11-,16-/m0/s1
• InChIKey: GULHVQDWNGKGAX-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.860472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1580288
• LogD (pH = 7.4): 0.25151968
• Log P: 0.33586565
• 摩尔折射率: 86.3589 cm^3
• 极化性: 33.085426 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.64
• LOG S: -3.81
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 5