3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea

• ChemBase编号: 715771
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H28N4O4/c1-14(2)16-5-7-17(8-6-16)25-24(32)26-18-12-21-22(30)27-20(23(31)28(21)13-18)11-15-3-9-19(29)10-4-15/h3-10,14,18,20-21,29H,11-13H2,1-2H3,(H,27,30)(H2,25,26,32)/t18-,20+,21-/m0/s1
• InChIKey: FFNAXGYUCZBJOL-TYPHKJRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-isopropylphenyl)urea
• 别名: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-isopropylphenyl)urea

理论计算性质

JChem

• Acid pKa: 9.48451
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2693195
• LogD (pH = 7.4): 2.2658405
• Log P: 2.2693639
• 摩尔折射率: 120.6256 cm^3
• 极化性: 45.859535 Å^3
• 极化表面积: 110.77 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: 4
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4