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

• ChemBase编号: 478004
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)C/C=C/c1ccco1
• InChI: InChI=1S/C23H25N5O4S/c1-31-23(30)20-15-28(26-25-20)17-13-21(22(29)24-16-6-3-9-19(12-16)33-2)27(14-17)10-4-7-18-8-5-11-32-18/h3-9,11-12,15,17,21H,10,13-14H2,1-2H3,(H,24,29)/b7-4+/t17-,21-/m0/s1
• InChIKey: RJBYZZSKTAMNQL-UOUGLGEVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.59
• 极化表面积: 102.49 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.162271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.582439
• LogD (pH = 7.4): 3.2994857
• Log P: 3.3234978
• 摩尔折射率: 139.7456 cm^3
• 极化性: 48.22677 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9