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

• ChemBase编号: 517096
• 分子式: C26H29N5O4S
• 平均质量: 507.60456
• 单一同位素质量: 507.19402543
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H29N5O4S/c1-4-12-35-24-11-6-5-8-18(24)15-30-16-20(31-17-22(28-29-31)26(33)34-2)14-23(30)25(32)27-19-9-7-10-21(13-19)36-3/h4-11,13,17,20,23H,1,12,14-16H2,2-3H3,(H,27,32)/t20-,23-/m0/s1
• InChIKey: XJPNFYVJBPBFEV-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-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-{[3-(methylsulfanyl)phenyl]carbamoyl}-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-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.16226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2619803
• LogD (pH = 7.4): 4.1840196
• Log P: 4.226914
• 摩尔折射率: 152.662 cm^3
• 极化性: 53.77825 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: 3.89
• LOG S: -5.29
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9