[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 727513
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C16H21N3O2/c1-11-16(18-15-5-3-2-4-14(15)17-11)8-19-6-12(9-20)13(7-19)10-21/h2-5,12-13,20-21H,6-10H2,1H3/t12-,13-/m0/s1
• InChIKey: NZSDPFCIELKPIN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidine-3,4-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.115357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5078595
• LogD (pH = 7.4): -0.7703459
• Log P: -0.20118347
• 摩尔折射率: 80.2064 cm^3
• 极化性: 32.746853 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: 0.17
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4