methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 327381
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1occc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C27H27N5O4/c1-35-27(34)23-18-32(30-29-23)21-15-24(31(16-21)17-22-13-8-14-36-22)26(33)28-25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,18,21,24-25H,15-17H2,1H3,(H,28,33)/t21-,24+/m1/s1
• InChIKey: XDGPRKPJEVAMAS-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.278202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4909117
• LogD (pH = 7.4): 3.5191312
• Log P: 3.5765097
• 摩尔折射率: 144.0051 cm^3
• 极化性: 51.241055 Å^3
• 极化表面积: 102.49 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: 8
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.95
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8