1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 819676
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C18H28N2O4/c1-19(8-9-21)10-15-11-20(12-16(15)13-22)18(24)7-4-14-2-5-17(23)6-3-14/h2-3,5-6,15-16,21-23H,4,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: JSDZXWKOUFPROJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.623218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4405823
• LogD (pH = 7.4): -1.8468599
• Log P: -0.65648514
• 摩尔折射率: 93.7262 cm^3
• 极化性: 36.285824 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.19
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8