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

• ChemBase编号: 790000
• 分子式: C22H19F4N3O4
• 平均质量: 465.3975728
• 单一同位素质量: 465.13116898
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C22H19F4N3O4/c23-16-6-3-12(8-15(16)22(24,25)26)19(31)27-13-9-18-20(32)28-17(21(33)29(18)10-13)7-11-1-4-14(30)5-2-11/h1-6,8,13,17-18,30H,7,9-10H2,(H,27,31)(H,28,32)/t13-,17-,18-/m0/s1
• InChIKey: VVBVZNYTSPZPHW-KKXDTOCCSA-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]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• 别名: 4-fluoro-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.191683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9912975
• LogD (pH = 7.4): 1.9848338
• Log P: 1.9913807
• 摩尔折射率: 108.1636 cm^3
• 极化性: 40.08467 Å^3
• 极化表面积: 98.74 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: 2.58
• LOG S: -3.95
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4