(3S,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 625536
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H28N4O2/c1-3-4-20-13(2)14(9-17-20)10-18-11-15(16(21)12-18)19-5-7-22-8-6-19/h9,15-16,21H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YDRLBWNADIJCBW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0825593
• LogD (pH = 7.4): -0.3070503
• Log P: 0.47944558
• 摩尔折射率: 98.6837 cm^3
• 极化性: 33.825527 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: 0.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5