1-{[(2S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 316275
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C)CNC(=O)N(C)C
• InChI: InChI=1S/C21H30FN3O3/c1-21(2,28-18-9-8-14-6-5-7-15(14)10-18)19(26)25-13-16(22)11-17(25)12-23-20(27)24(3)4/h8-10,16-17H,5-7,11-13H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: CLGHETVWIOBGJA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-4-fluoropyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.707792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.287811
• LogD (pH = 7.4): 2.287811
• Log P: 2.287811
• 摩尔折射率: 105.0105 cm^3
• 极化性: 40.301563 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5