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

• ChemBase编号: 416779
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)COCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C26H26N4O4/c31-24-23-13-19(27-26(33)29-21-12-6-10-18-9-4-5-11-20(18)21)14-30(23)25(32)22(28-24)16-34-15-17-7-2-1-3-8-17/h1-12,19,22-23H,13-16H2,(H,28,31)(H2,27,29,33)/t19-,22-,23-/m0/s1
• InChIKey: PMHRJYQVEGCDOA-VJBMBRPKSA-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-(naphthalen-1-yl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• 别名: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-1-naphthylurea

理论计算性质

JChem

• Acid pKa: 10.803633
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9817582
• LogD (pH = 7.4): 1.9816082
• Log P: 1.9817601
• 摩尔折射率: 127.1926 cm^3
• 极化性: 49.81948 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 3.4
• LOG S: -3.91
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6