2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 687021
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)O)Cl)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C16H25ClN2O/c1-11(2)13-9-19(10-15(13)18(3)4)8-12-5-6-16(20)14(17)7-12/h5-7,11,13,15,20H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: PEEZUIPGROSRKQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.915669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.033425875
• LogD (pH = 7.4): 1.5214329
• Log P: 2.059453
• 摩尔折射率: 85.5381 cm^3
• 极化性: 33.551178 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4