(3S,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 401508
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H24N4O2/c1-13-14(21-5-3-2-4-17(21)18-13)10-19-11-15(16(22)12-19)20-6-8-23-9-7-20/h2-5,15-16,22H,6-12H2,1H3/t15-,16-/m0/s1
• InChIKey: GPWPMDNQGXZGHM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0310597
• LogD (pH = 7.4): -1.064301
• Log P: -0.18963125
• 摩尔折射率: 89.7054 cm^3
• 极化性: 34.531258 Å^3
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -0.02
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 3