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

• ChemBase编号: 836308
• 分子式: C22H29N5O6
• 平均质量: 459.49556
• 单一同位素质量: 459.21178367
• SMILES: c1(n(nnc1C(=O)OC)[C@H]1C[C@H](N(C1)C1CCCCC1)C(=O)NCc1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)C1CCCCC1)C(=O)OC
• InChI: InChI=1S/C22H29N5O6/c1-31-21(29)18-19(22(30)32-2)27(25-24-18)15-11-17(20(28)23-12-16-9-6-10-33-16)26(13-15)14-7-4-3-5-8-14/h6,9-10,14-15,17H,3-5,7-8,11-13H2,1-2H3,(H,23,28)/t15-,17-/m0/s1
• InChIKey: QVJKRNIBBMPMJE-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.658674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1378488
• LogD (pH = 7.4): 1.4717919
• Log P: 1.7905451
• 摩尔折射率: 128.0267 cm^3
• 极化性: 45.108585 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.02
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 7