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

• ChemBase编号: 343643
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/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/c1ccccc1)/C
• InChI: InChI=1S/C26H29N5O3S/c1-18(12-19-8-5-4-6-9-19)15-30-16-21(31-17-23(28-29-31)26(33)34-2)14-24(30)25(32)27-20-10-7-11-22(13-20)35-3/h4-13,17,21,24H,14-16H2,1-3H3,(H,27,32)/b18-12+/t21-,24-/m0/s1
• InChIKey: CUHLIHWPSGLVRI-SOIYLAQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.033597
• LogD (pH = 7.4): 4.371538
• Log P: 4.5066123
• 摩尔折射率: 151.6367 cm^3
• 极化性: 53.168312 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: 5.44
• LOG S: -6.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7