3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,4-dichlorophenol

• ChemBase编号: 438168
• 分子式: C13H17Cl2NO3
• 平均质量: 306.18498
• 单一同位素质量: 305.05854877
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C13H17Cl2NO3/c14-11-1-2-12(19)13(15)10(11)5-16-3-8(6-17)9(4-16)7-18/h1-2,8-9,17-19H,3-7H2/t8-,9-/m0/s1
• InChIKey: NABGKENBSPETPM-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,4-dichlorophenol
• IUPAC传统名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,4-dichlorophenol
• 别名: 3-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,4-dichlorophenol

理论计算性质

JChem

• Acid pKa: 7.499569
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1661843
• LogD (pH = 7.4): 0.75076085
• Log P: 0.7913735
• 摩尔折射率: 76.3352 cm^3
• 极化性: 29.696665 Å^3
• 极化表面积: 63.93 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: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -0.45
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 4