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

• ChemBase编号: 855052
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O4/c1-34-22-12-10-20(11-13-22)16-27-25(32)24-15-21(31-18-23(28-29-31)26(33)35-2)17-30(24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,21,24H,6,9,14-17H2,1-2H3,(H,27,32)/t21-,24+/m1/s1
• InChIKey: HRNKUIUNNSULEL-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0147482
• LogD (pH = 7.4): 2.7491949
• Log P: 3.3075817
• 摩尔折射率: 143.1506 cm^3
• 极化性: 50.912746 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.85
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9