4,5-dimethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 525334
• 分子式: C23H31N5O6
• 平均质量: 473.52214
• 单一同位素质量: 473.22743374
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC1CCCCC1)C(=O)OC
• InChI: InChI=1S/C23H31N5O6/c1-32-22(30)19-20(23(31)33-2)28(26-25-19)16-11-18(21(29)24-12-17-9-6-10-34-17)27(14-16)13-15-7-4-3-5-8-15/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,24,29)/t16-,18-/m0/s1
• InChIKey: VHLAPDLFTQYWSB-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.71508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.021648966
• LogD (pH = 7.4): 1.695002
• Log P: 2.105558
• 摩尔折射率: 132.7575 cm^3
• 极化性: 46.935844 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.28
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8