2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 427991
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C20H26N2O5/c1-21(7-8-26-2)10-14-11-22(12-15(14)13-23)20(25)19-9-17(24)16-5-3-4-6-18(16)27-19/h3-6,9,14-15,23H,7-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: UQIRWZIJCHIKBC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.725804
• LogD (pH = 7.4): -0.95206165
• Log P: -0.055213057
• 摩尔折射率: 103.1233 cm^3
• 极化性: 39.21082 Å^3
• 极化表面积: 79.31 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: 1
• Log P: -1.57
• LOG S: -1.9
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7