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

• ChemBase编号: 359797
• 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)C(C)C)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)C(C)C
• InChI: InChI=1S/C19H25N5O3S/c1-12(2)23-10-14(24-11-16(21-22-24)19(26)27-3)9-17(23)18(25)20-13-6-5-7-15(8-13)28-4/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: NOENPKZGUFBXIR-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9984677
• LogD (pH = 7.4): 2.4890757
• Log P: 2.7022452
• 摩尔折射率: 121.5909 cm^3
• 极化性: 41.92882 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.95
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4