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

• ChemBase编号: 369445
• 分子式: C23H28F3N5O4
• 平均质量: 495.4947296
• 单一同位素质量: 495.20933906
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(OC(F)(F)F)cc1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H28F3N5O4/c1-34-22(33)19-15-31(28-27-19)17-12-20(21(32)29-10-4-2-3-5-11-29)30(14-17)13-16-6-8-18(9-7-16)35-23(24,25)26/h6-9,15,17,20H,2-5,10-14H2,1H3/t17-,20+/m1/s1
• InChIKey: AQQPAYBAXFCYHM-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5231562
• LogD (pH = 7.4): 3.8327067
• Log P: 3.9572723
• 摩尔折射率: 127.4288 cm^3
• 极化性: 45.57365 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.02
• LOG S: -3.69
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6