4,5-dimethyl 1-[(3S,5S)-1-(9H-fluoren-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 598255
• 分子式: C32H31N5O5S
• 平均质量: 597.68404
• 单一同位素质量: 597.20459012
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cc2c(c3c(C2)cccc3)cc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C32H31N5O5S/c1-41-31(39)28-29(32(40)42-2)37(35-34-28)23-16-27(30(38)33-22-8-6-9-24(15-22)43-3)36(18-23)17-19-11-12-26-21(13-19)14-20-7-4-5-10-25(20)26/h4-13,15,23,27H,14,16-18H2,1-3H3,(H,33,38)/t23-,27-/m0/s1
• InChIKey: GOGVDXKBSHYKMW-HOFKKMOUSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-(9H-fluoren-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-1-(9H-fluoren-2-ylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-(9H-fluoren-2-ylmethyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.1622505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0804486
• LogD (pH = 7.4): 5.256648
• Log P: 5.342587
• 摩尔折射率: 177.7543 cm^3
• 极化性: 64.21747 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.93
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7