(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 489588
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H](C[C@H]1C(=O)NCCc1ccc(cc1)F)n1cnnn1
• InChI: InChI=1S/C24H27FN6O2/c1-33-22-10-6-18(7-11-22)3-2-14-30-16-21(31-17-27-28-29-31)15-23(30)24(32)26-13-12-19-4-8-20(25)9-5-19/h2-11,17,21,23H,12-16H2,1H3,(H,26,32)/b3-2+/t21-,23-/m0/s1
• InChIKey: HIQJCFDTRSIYHI-KRDYVGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.561737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3721834
• LogD (pH = 7.4): 2.6461177
• Log P: 2.758785
• 摩尔折射率: 137.6475 cm^3
• 极化性: 47.02386 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.56
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8