methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 412659
• 分子式: C27H32FN5O3
• 平均质量: 493.5730832
• 单一同位素质量: 493.24891813
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H32FN5O3/c1-18(2)21-8-4-20(5-9-21)15-32-16-23(33-17-24(30-31-33)27(35)36-3)14-25(32)26(34)29-13-12-19-6-10-22(28)11-7-19/h4-11,17-18,23,25H,12-16H2,1-3H3,(H,29,34)/t23-,25+/m1/s1
• InChIKey: ZXRPCWCIOSRWIC-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-1-(4-isopropylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.392427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.833743
• LogD (pH = 7.4): 4.242415
• Log P: 4.4083953
• 摩尔折射率: 146.4936 cm^3
• 极化性: 51.73982 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.76
• LOG S: -6.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8