4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 350736
• 分子式: C27H31N5O5S
• 平均质量: 537.63054
• 单一同位素质量: 537.20459012
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H31N5O5S/c1-36-26(34)23-24(27(35)37-2)32(30-29-23)20-16-22(25(33)28-19-12-7-13-21(15-19)38-3)31(17-20)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,20,22H,8,11,14,16-17H2,1-3H3,(H,28,33)/t20-,22-/m0/s1
• InChIKey: IFIVJOGZKDAQTA-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(3-phenylpropyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.162654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4307978
• LogD (pH = 7.4): 4.017078
• Log P: 4.3100433
• 摩尔折射率: 158.2949 cm^3
• 极化性: 55.88737 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.26
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 9