methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 488068
• 分子式: C27H30FN5O4
• 平均质量: 507.5566032
• 单一同位素质量: 507.22818269
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)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)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H30FN5O4/c1-36-23-11-7-19(8-12-23)4-3-15-32-17-22(33-18-24(30-31-33)27(35)37-2)16-25(32)26(34)29-14-13-20-5-9-21(28)10-6-20/h3-12,18,22,25H,13-17H2,1-2H3,(H,29,34)/b4-3+/t22-,25-/m0/s1
• InChIKey: CQLDWOCEQYHXSK-FZMRSDKKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.382051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3045814
• LogD (pH = 7.4): 3.5199149
• Log P: 3.6156306
• 摩尔折射率: 149.0846 cm^3
• 极化性: 52.344135 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.8
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9