(3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrrolidin-3-ol

• ChemBase编号: 520322
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCCc1cn(nc1)C)C)Cc1cocc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cocc1)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-19(6-3-4-14-8-18-20(2)9-14)16-11-21(12-17(16)22)10-15-5-7-23-13-15/h5,7-9,13,16-17,22H,3-4,6,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FSOGJHISLMOIED-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(furan-3-ylmethyl)-4-{methyl[3-(1-methylpyrazol-4-yl)propyl]amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3-furylmethyl)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.185596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1318681
• LogD (pH = 7.4): -0.63169193
• Log P: 1.2170029
• 摩尔折射率: 101.6689 cm^3
• 极化性: 34.795074 Å^3
• 极化表面积: 57.67 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.78
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7