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

• ChemBase编号: 454071
• 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)Cc1ccc(cc1)OCC)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C28H34N6O4/c1-3-38-24-11-9-21(10-12-24)18-33-19-23(34-20-25(29-30-34)28(36)37-2)17-26(33)27(35)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,20,23,26H,3,13-19H2,1-2H3/t23-,26+/m1/s1
• InChIKey: JUABNSZRXFNFEQ-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(4-ethoxybenzyl)-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): 1.6676345
• LogD (pH = 7.4): 3.0261228
• Log P: 3.1686025
• 摩尔折射率: 155.3759 cm^3
• 极化性: 55.089375 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6