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

• ChemBase编号: 820859
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H31N5O4/c1-19(13-20-7-5-4-6-8-20)16-31-17-22(32-18-24(29-30-32)27(34)36-3)14-25(31)26(33)28-15-21-9-11-23(35-2)12-10-21/h4-13,18,22,25H,14-17H2,1-3H3,(H,28,33)/b19-13+/t22-,25+/m1/s1
• InChIKey: OIQVQAAGWQIICO-HWCPSQLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7863201
• LogD (pH = 7.4): 3.2384515
• Log P: 3.4276288
• 摩尔折射率: 148.3952 cm^3
• 极化性: 52.65576 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.03
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8