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

• ChemBase编号: 865604
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C19H20N4O3/c1-11-18(25)23-10-13(9-16(23)17(24)20-11)21-19(26)22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13,16H,9-10H2,1H3,(H,20,24)(H2,21,22,26)/t11-,13+,16+/m1/s1
• InChIKey: FFNOWBWTBXJTMV-FFSVYQOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.108475
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6610696
• LogD (pH = 7.4): 0.6609951
• Log P: 0.6610705
• 摩尔折射率: 96.2851 cm^3
• 极化性: 37.697964 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -1.81
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2