5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 342083
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(c(cc1)OC)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(c(c1)O)OC)N(C)C
• InChI: InChI=1S/C15H24N2O3/c1-16(2)12-7-13(10-18)17(9-12)8-11-4-5-15(20-3)14(19)6-11/h4-6,12-13,18-19H,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: RVSNIUFOISXNET-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.940354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5329816
• LogD (pH = 7.4): -0.9938552
• Log P: 0.35287398
• 摩尔折射率: 79.593 cm^3
• 极化性: 31.123127 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.83
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5