methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 727864
• 分子式: C29H37FN6O3
• 平均质量: 536.6408832
• 单一同位素质量: 536.29111729
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)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)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C29H37FN6O3/c1-20(2)22-6-4-21(5-7-22)17-35-18-25(36-19-26(31-32-36)29(38)39-3)16-27(35)28(37)34-14-12-33(13-15-34)24-10-8-23(30)9-11-24/h4,8-11,19,22,25,27H,1,5-7,12-18H2,2-3H3/t22-,25-,27+/m1/s1
• InChIKey: FAJNFQIXNWUSNJ-JBBQQGGESA-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-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]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-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-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): 1.841068
• LogD (pH = 7.4): 3.4840515
• Log P: 3.845313
• 摩尔折射率: 159.7616 cm^3
• 极化性: 56.17158 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.46
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7