methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 597812
• 分子式: C26H26N6O3S
• 平均质量: 502.58804
• 单一同位素质量: 502.17870972
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc2c(nccc2)cc1)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)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H26N6O3S/c1-35-26(34)23-16-32(30-29-23)20-13-24(25(33)28-19-6-3-7-21(12-19)36-2)31(15-20)14-17-8-9-22-18(11-17)5-4-10-27-22/h3-12,16,20,24H,13-15H2,1-2H3,(H,28,33)/t20-,24+/m1/s1
• InChIKey: BFVOIJIBBLLTEW-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(6-quinolinylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.162265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3818786
• LogD (pH = 7.4): 3.6909
• Log P: 3.81099
• 摩尔折射率: 150.9574 cm^3
• 极化性: 54.41859 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.83
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6