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

• ChemBase编号: 508223
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O5/c1-17-11-19(7-10-24(17)35-3)14-30-15-20(31-16-22(28-29-31)26(33)36-4)12-23(30)25(32)27-13-18-5-8-21(34-2)9-6-18/h5-11,16,20,23H,12-15H2,1-4H3,(H,27,32)/t20-,23+/m1/s1
• InChIKey: RTJMDZQMXBRSHH-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5549467
• LogD (pH = 7.4): 2.8201532
• Log P: 2.9301019
• 摩尔折射率: 145.299 cm^3
• 极化性: 51.603912 Å^3
• 极化表面积: 107.81 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: 9
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.5
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7