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

• ChemBase编号: 439800
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H29N5O3S/c1-16(2)18-8-6-17(7-9-18)13-28-14-19(29-15-21(26-27-29)24(31)32-3)11-22(28)23(30)25-12-20-5-4-10-33-20/h4-10,15-16,19,22H,11-14H2,1-3H3,(H,25,30)/t19-,22+/m1/s1
• InChIKey: WQGPOZUHDSYFBF-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6288629
• LogD (pH = 7.4): 3.8041847
• Log P: 3.8899136
• 摩尔折射率: 138.4121 cm^3
• 极化性: 48.89857 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 5.05
• LOG S: -5.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7