methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 503081
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H35N5O4/c1-3-14-35-24-13-9-8-10-19(24)16-30-17-21(31-18-22(28-29-31)26(33)34-2)15-23(30)25(32)27-20-11-6-4-5-7-12-20/h3,8-10,13,18,20-21,23H,1,4-7,11-12,14-17H2,2H3,(H,27,32)/t21-,23-/m0/s1
• InChIKey: BUBWPSWWMDRPHU-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-1-[2-(allyloxy)benzyl]-5-[(cycloheptylamino)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.851004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.665415
• LogD (pH = 7.4): 3.756817
• Log P: 3.8249676
• 摩尔折射率: 143.9599 cm^3
• 极化性: 51.477863 Å^3
• 极化表面积: 98.58 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: 8
• 质子供体: 1
• Log P: 5.37
• LOG S: -5.04
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9