2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methoxyphenol

• ChemBase编号: 616835
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1O)OC)C
• InChI: InChI=1S/C17H26N2O5/c1-18(6-7-20)8-12-9-19(10-13(12)11-21)17(23)14-4-3-5-15(24-2)16(14)22/h3-5,12-13,20-22H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: QWKXDPSLCHHEBW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methoxyphenol
• IUPAC传统名: 2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methoxyphenol
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.533924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3551621
• LogD (pH = 7.4): -1.7615367
• Log P: -0.89636546
• 摩尔折射率: 91.537 cm^3
• 极化性: 34.9437 Å^3
• 极化表面积: 93.47 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: 6
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.43
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 7