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

• ChemBase编号: 389647
• 分子式: C25H36N6O3
• 平均质量: 468.59174
• 单一同位素质量: 468.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C25H36N6O3/c1-4-19(5-2)16-30-17-21(31-18-22(26-27-31)25(33)34-3)15-23(30)24(32)29-13-11-28(12-14-29)20-9-7-6-8-10-20/h6-10,18-19,21,23H,4-5,11-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: MXOVSFJRYQKFPJ-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(2-ethylbutyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(2-ethylbutyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(2-ethylbutyl)-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): 0.53373486
• LogD (pH = 7.4): 2.2931926
• Log P: 3.3784332
• 摩尔折射率: 142.4977 cm^3
• 极化性: 50.34431 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.64
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6