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

• ChemBase编号: 605445
• 分子式: C29H36N6O4
• 平均质量: 532.63394
• 单一同位素质量: 532.27980366
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(c(c(cc1)OC)C)C)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1C)C)OC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H36N6O4/c1-20-21(2)27(38-3)11-10-22(20)17-34-18-24(35-19-25(30-31-35)29(37)39-4)16-26(34)28(36)33-14-12-32(13-15-33)23-8-6-5-7-9-23/h5-11,19,24,26H,12-18H2,1-4H3/t24-,26+/m1/s1
• InChIKey: XGFPDZLKQXYESP-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(4-methoxy-2,3-dimethylphenyl)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-2,3-dimethylphenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.9593556
• LogD (pH = 7.4): 3.546699
• Log P: 3.8386374
• 摩尔折射率: 160.7097 cm^3
• 极化性: 56.776764 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: 3.09
• LOG S: -4.53
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6