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

• ChemBase编号: 499763
• 分子式: C29H35FN6O4
• 平均质量: 550.6244032
• 单一同位素质量: 550.27038185
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1C)OC)C)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(C)c(cc1C)OC)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C29H35FN6O4/c1-19-14-27(39-3)20(2)13-21(19)16-35-17-24(36-18-25(31-32-36)29(38)40-4)15-26(35)28(37)34-11-9-33(10-12-34)23-7-5-22(30)6-8-23/h5-8,13-14,18,24,26H,9-12,15-17H2,1-4H3/t24-,26+/m1/s1
• InChIKey: BTCVEBNYDRYUEA-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(4-methoxy-2,5-dimethylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 摩尔折射率: 160.9261 cm^3
• 极化性: 56.47396 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1067672
• LogD (pH = 7.4): 3.6910222
• Log P: 3.9813392

Provided by Chembridge

• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.12