(3S,4S)-4-(propan-2-yloxy)pyrrolidin-3-ol hydrochloride

• ChemBase编号: 143907
• 分子式: C7H16ClNO2
• 平均质量: 181.66044
• 单一同位素质量: 181.08695644
• SMILES: CC(C)O[C@H]1CNC[C@@H]1O.Cl
• Canonical SMILES: CC(O[C@H]1CNC[C@@H]1O)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)10-7-4-8-3-6(7)9;/h5-9H,3-4H2,1-2H3;1H/t6-,7-;/m0./s1
• InChIKey: ZDRUVKNQNJRWJV-LEUCUCNGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)pyrrolidin-3-ol hydrochloride
• IUPAC传统名: (3S,4S)-4-isopropoxypyrrolidin-3-ol hydrochloride
• 别名: trans-4-Isopropoxy-3-pyrrolidinol hydrochloride

登记号

• MDL号: MFCD18071236
• PubChem SID: 162238124
• PubChem CID: 71311036

理论计算性质

• Acid pKa: 13.801483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4113243
• LogD (pH = 7.4): -2.5220075
• Log P: -0.20856382
• 摩尔折射率: 38.568 cm^3
• 极化性: 15.740703 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H16ClNO2

详细说明

Sigma Aldrich - CBR00926

Other Notes
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