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

• ChemBase编号: 688755
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)COCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-16(2)18-8-10-19(11-9-18)26-25(32)27-20-12-22-23(30)28-21(24(31)29(22)13-20)15-33-14-17-6-4-3-5-7-17/h3-11,16,20-22H,12-15H2,1-2H3,(H,28,30)(H2,26,27,32)/t20-,21-,22-/m0/s1
• InChIKey: ZTPPYXNMDUQTTI-FKBYEOEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.726554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2372904
• LogD (pH = 7.4): 2.237111
• Log P: 2.2372925
• 摩尔折射率: 124.9332 cm^3
• 极化性: 47.780235 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.65
• LOG S: -4.16
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6