1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 541182
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C18H28N2O3/c1-3-19(2)10-15-11-20(12-16(15)13-21)18(23)9-6-14-4-7-17(22)8-5-14/h4-5,7-8,15-16,21-22H,3,6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XVBIJPXYZWYGTL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.7995205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5725853
• LogD (pH = 7.4): -1.2639246
• Log P: 0.08866073
• 摩尔折射率: 92.1825 cm^3
• 极化性: 35.65485 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.7
• LOG S: -1.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7