N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 744634
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)[C@H](O)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C17H18F3N3O4/c1-8(24)13-16(27)23-7-11(6-12(23)15(26)22-13)21-14(25)9-2-4-10(5-3-9)17(18,19)20/h2-5,8,11-13,24H,6-7H2,1H3,(H,21,25)(H,22,26)/t8-,11+,12+,13+/m1/s1
• InChIKey: SDZBTFHVPRVXOH-YJRXYDGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.435116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1344219
• LogD (pH = 7.4): -0.13477194
• Log P: -0.13441725
• 摩尔折射率: 87.3098 cm^3
• 极化性: 32.698734 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: 0.98
• LOG S: -2.87
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3