N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide

• ChemBase编号: 717763
• 分子式: C25H23N3O4
• 平均质量: 429.46782
• 单一同位素质量: 429.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H23N3O4/c29-20-9-5-15(6-10-20)11-21-25(32)28-14-19(13-22(28)24(31)27-21)26-23(30)18-8-7-16-3-1-2-4-17(16)12-18/h1-10,12,19,21-22,29H,11,13-14H2,(H,26,30)(H,27,31)/t19-,21+,22-/m0/s1
• InChIKey: XHAQYZHZOCPJCC-NNWRFLSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4874735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9602625
• LogD (pH = 7.4): 1.9568051
• Log P: 1.960307
• 摩尔折射率: 118.4237 cm^3
• 极化性: 46.550377 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.14
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4