(3S,4S)-4-(morpholin-4-yl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 619212
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n(cc(n1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H23N5O2/c23-17-13-20(12-16(17)21-6-8-24-9-7-21)10-14-11-22(19-18-14)15-4-2-1-3-5-15/h1-5,11,16-17,23H,6-10,12-13H2/t16-,17-/m0/s1
• InChIKey: SETVQTMHRWJGRA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -0.11
• 极化表面积: 66.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.184584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81199765
• LogD (pH = 7.4): 0.5946508
• Log P: 0.75910836
• 摩尔折射率: 91.5545 cm^3
• 极化性: 36.00503 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4