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

• ChemBase编号: 428697
• 分子式: C24H27FN6O3S
• 平均质量: 498.5729832
• 单一同位素质量: 498.18493797
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccc(cc1)F)Cc1cscc1
• InChI: InChI=1S/C24H27FN6O3S/c1-34-24(33)21-15-31(27-26-21)20-12-22(30(14-20)13-17-6-11-35-16-17)23(32)29-9-7-28(8-10-29)19-4-2-18(25)3-5-19/h2-6,11,15-16,20,22H,7-10,12-14H2,1H3/t20-,22-/m0/s1
• InChIKey: FELLBCJQYJBQLY-UNMCSNQZSA-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(3-thienylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 1.3603051
• LogD (pH = 7.4): 2.740298
• Log P: 2.8926096
• 摩尔折射率: 141.4863 cm^3
• 极化性: 49.133152 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
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 3.54
• LOG S: -4.12
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0