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

• ChemBase编号: 769827
• 分子式: C23H23F3N4O4
• 平均质量: 476.4483296
• 单一同位素质量: 476.1671399
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)COCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H23F3N4O4/c24-23(25,26)15-7-4-8-16(9-15)27-22(33)28-17-10-19-20(31)29-18(21(32)30(19)11-17)13-34-12-14-5-2-1-3-6-14/h1-9,17-19H,10-13H2,(H,29,31)(H2,27,28,33)/t17-,18-,19-/m0/s1
• InChIKey: STBKNORMEGBPJQ-FHWLQOOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.628344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.870129
• LogD (pH = 7.4): 1.8699045
• Log P: 1.8701319
• 摩尔折射率: 116.7161 cm^3
• 极化性: 43.515713 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.63
• LOG S: -4.39
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6