methyl 1-[(3R,5S)-5-(4-phenylpiperazine-1-carbonyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 397239
• 分子式: C29H36N6O3
• 平均质量: 516.63454
• 单一同位素质量: 516.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C29H36N6O3/c1-21(2)23-11-9-22(10-12-23)18-34-19-25(35-20-26(30-31-35)29(37)38-3)17-27(34)28(36)33-15-13-32(14-16-33)24-7-5-4-6-8-24/h4-12,20-21,25,27H,13-19H2,1-3H3/t25-,27+/m1/s1
• InChIKey: ONNIWAMBXDHYRV-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-(4-phenylpiperazine-1-carbonyl)-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(4-isopropylphenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(4-isopropylbenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4268117
• LogD (pH = 7.4): 3.9664085
• Log P: 4.2144747
• 摩尔折射率: 158.3549 cm^3
• 极化性: 56.16314 Å^3
• 极化表面积: 83.8 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: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.03
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6