2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 684739
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H24N2O5/c23-13-15-12-22(11-14(15)10-21-5-7-26-8-6-21)20(25)19-9-17(24)16-3-1-2-4-18(16)27-19/h1-4,9,14-15,23H,5-8,10-13H2/t14-,15-/m1/s1
• InChIKey: BUGRHRQVGVBUSM-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2489132
• LogD (pH = 7.4): -0.2760549
• Log P: -0.226738
• 摩尔折射率: 101.1543 cm^3
• 极化性: 38.491356 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.25
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4