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

• ChemBase编号: 422826
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H31N5O3S/c1-31-23(30)20-16-28(25-24-20)18-13-21(22(29)26-11-5-3-4-6-12-26)27(15-18)14-17-7-9-19(32-2)10-8-17/h7-10,16,18,21H,3-6,11-15H2,1-2H3/t18-,21+/m1/s1
• InChIKey: SJZURLUDRIAXHG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-5-(1-azepanylcarbonyl)-1-[4-(methylthio)benzyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.766218
• LogD (pH = 7.4): 3.0413363
• Log P: 3.154378
• 摩尔折射率: 137.1174 cm^3
• 极化性: 48.561943 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5