methyl 1-[(3S,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 686430
• 分子式: C24H31FN6O3
• 平均质量: 470.5397432
• 单一同位素质量: 470.2441671
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: C/C=C(/CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccc(cc1)F)n1nnc(c1)C(=O)OC)\C
• InChI: InChI=1S/C24H31FN6O3/c1-4-17(2)14-30-15-20(31-16-21(26-27-31)24(33)34-3)13-22(30)23(32)29-11-9-28(10-12-29)19-7-5-18(25)6-8-19/h4-8,16,20,22H,9-15H2,1-3H3/b17-4+/t20-,22-/m0/s1
• InChIKey: XIIPGJJSMVTKMO-OFLMMFJMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-[(2E)-2-methyl-2-buten-1-yl]-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): 0.9438103
• LogD (pH = 7.4): 2.4922223
• Log P: 2.7489407
• 摩尔折射率: 138.8861 cm^3
• 极化性: 47.96456 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.71
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6