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

• ChemBase编号: 465659
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)CC=C(C)C
• InChI: InChI=1S/C19H25N5O3S/c1-13(2)6-7-23-11-14(24-12-16(21-22-24)19(26)27-3)9-17(23)18(25)20-10-15-5-4-8-28-15/h4-6,8,12,14,17H,7,9-11H2,1-3H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: LWHWHTBVZQUEEP-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.655431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1056205
• LogD (pH = 7.4): 2.2108974
• Log P: 2.2816772
• 摩尔折射率: 118.7269 cm^3
• 极化性: 41.01817 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7