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

• ChemBase编号: 716418
• 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)c1c3c(ccc1)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)c1cccc2c1cccc2
• InChI: InChI=1S/C25H23N3O4/c29-18-10-8-15(9-11-18)12-21-25(32)28-14-17(13-22(28)24(31)27-21)26-23(30)20-7-3-5-16-4-1-2-6-19(16)20/h1-11,17,21-22,29H,12-14H2,(H,26,30)(H,27,31)/t17-,21-,22-/m0/s1
• InChIKey: ABXNHZYBMJNHGX-HSQYWUDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.487228
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9602625
• LogD (pH = 7.4): 1.9568033
• Log P: 1.960307
• 摩尔折射率: 118.4237 cm^3
• 极化性: 46.55317 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: -3.2
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4