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

• ChemBase编号: 498912
• 分子式: C24H31FN6O3
• 平均质量: 470.5397432
• 单一同位素质量: 470.2441671
• SMILES: N1([C@H](C(=O)N2CCN(c3ccc(cc3)F)CC2)C[C@@H](n2nnc(c2)C(=O)OC)C1)C1CCCC1
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C24H31FN6O3/c1-34-24(33)21-16-31(27-26-21)20-14-22(30(15-20)19-4-2-3-5-19)23(32)29-12-10-28(11-13-29)18-8-6-17(25)7-9-18/h6-9,16,19-20,22H,2-5,10-15H2,1H3/t20-,22+/m1/s1
• InChIKey: FGSXKBUHZMJWFG-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-cyclopentyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-cyclopentyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-cyclopentyl-5-{[4-(4-fluorophenyl)-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): 0.17930247
• LogD (pH = 7.4): 1.9519548
• Log P: 2.7423964
• 摩尔折射率: 136.1811 cm^3
• 极化性: 47.496155 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.85
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5