methyl 1-[(3R,5S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 436687
• 分子式: C28H34N6O4
• 平均质量: 518.60736
• 单一同位素质量: 518.2641536
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H34N6O4/c1-20-15-21(9-10-26(20)37-2)17-33-18-23(34-19-24(29-30-34)28(36)38-3)16-25(33)27(35)32-13-11-31(12-14-32)22-7-5-4-6-8-22/h4-10,15,19,23,25H,11-14,16-18H2,1-3H3/t23-,25+/m1/s1
• InChIKey: CNJFRGSSNYALBC-NOZRDPDXSA-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-phenylpiperazine-1-carbonyl)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-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(4-methoxy-3-methylbenzyl)-5-[(4-phenyl-1-piperazinyl)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6965375
• LogD (pH = 7.4): 3.1413414
• Log P: 3.3252158
• 摩尔折射率: 155.6685 cm^3
• 极化性: 55.014553 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6