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

• ChemBase编号: 828587
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C26H26N4O4/c1-34-19-11-9-16(10-12-19)13-22-25(32)30-15-18(14-23(30)24(31)28-22)27-26(33)29-21-8-4-6-17-5-2-3-7-20(17)21/h2-12,18,22-23H,13-15H2,1H3,(H,28,31)(H2,27,29,33)/t18-,22-,23-/m0/s1
• InChIKey: OPHBBJYPJWMFNB-TZYHBYERSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(naphthalen-1-yl)urea
• 别名: N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-1-naphthylurea

理论计算性质

JChem

• Acid pKa: 10.96686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1597242
• LogD (pH = 7.4): 2.1596212
• Log P: 2.1597257
• 摩尔折射率: 127.3673 cm^3
• 极化性: 49.80613 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 3.08
• LOG S: -3.48
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4