1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 353611
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C16H27N3O3/c20-12-14-10-19(9-13(14)8-17-5-1-2-6-17)16(22)11-18-7-3-4-15(18)21/h13-14,20H,1-12H2/t13-,14-/m1/s1
• InChIKey: ZKVKTAFFPBWUOX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1463346
• LogD (pH = 7.4): -3.814945
• Log P: -1.777497
• 摩尔折射率: 84.2666 cm^3
• 极化性: 32.607574 Å^3
• 极化表面积: 64.09 Å^2