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

• ChemBase编号: 828816
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NCc1cccs1
• InChI: InChI=1S/C23H27N5O3S/c1-31-23(30)20-16-28(26-25-20)18-13-21(22(29)24-14-19-10-6-12-32-19)27(15-18)11-5-9-17-7-3-2-4-8-17/h2-4,6-8,10,12,16,18,21H,5,9,11,13-15H2,1H3,(H,24,29)/t18-,21+/m1/s1
• InChIKey: JXPHMJCOJBXWDE-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 133.5773 cm^3
• 极化性: 47.067886 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.711389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3446838
• LogD (pH = 7.4): 2.9990861
• Log P: 3.3781343

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.08