3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea

• ChemBase编号: 529533
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3c(Oc4ccc(F)cc4)nccc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-25-9-10-26-12-15(11-16(26)13-25)23-20(27)24-18-3-2-8-22-19(18)28-17-6-4-14(21)5-7-17/h2-8,15-16H,9-13H2,1H3,(H2,23,24,27)/t15-,16-/m0/s1
• InChIKey: BTNNLNUCLSXIKU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea
• IUPAC传统名: 3-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea
• 别名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 11.065816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0303757
• LogD (pH = 7.4): 0.6772612
• Log P: 1.994594
• 摩尔折射率: 105.4142 cm^3
• 极化性: 39.94265 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4