2-(2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 833006
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(2)16-12-20(13-17(16)19(3)4)11-15-7-5-6-8-18(15)22-10-9-21/h5-8,14,16-17,21H,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: ZQKRXCMMZKTPRA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5701172
• LogD (pH = 7.4): -0.21042813
• Log P: 2.244627
• 摩尔折射率: 91.5079 cm^3
• 极化性: 36.054558 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7