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

• ChemBase编号: 349846
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OCC)cccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4S/c1-4-34-23-11-6-5-8-17(23)14-29-15-19(30-16-21(27-28-30)25(32)33-2)13-22(29)24(31)26-18-9-7-10-20(12-18)35-3/h5-12,16,19,22H,4,13-15H2,1-3H3,(H,26,31)/t19-,22-/m0/s1
• InChIKey: YBSGKNMXOTYGMO-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(2-ethoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-[(2-ethoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(2-ethoxybenzyl)-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): 2.9078405
• LogD (pH = 7.4): 3.81168
• Log P: 3.852472
• 摩尔折射率: 148.2479 cm^3
• 极化性: 52.184357 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: 3.63
• LOG S: -5.62
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6