2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 510014
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C17H24N2O4/c1-12-6-15(21)7-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-4-2-3-5-18/h6-7,13-14,20H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: QVSKPBLUEXVIKV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5545208
• LogD (pH = 7.4): -1.8730037
• Log P: -0.47866836
• 摩尔折射率: 90.0873 cm^3
• 极化性: 33.51956 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.0
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4