1-[4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 827466
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CNCC1(CCNC1)O
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNCC1(O)CNCC1
• InChI: InChI=1S/C16H23N3O2/c20-15-2-1-9-19(15)14-5-3-13(4-6-14)10-18-12-16(21)7-8-17-11-16/h3-6,17-18,21H,1-2,7-12H2
• InChIKey: DRTZOXJEGFDVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)phenyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.024672
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.762075
• LogD (pH = 7.4): -3.7768757
• Log P: -0.3221608
• 摩尔折射率: 81.6531 cm^3
• 极化性: 32.14912 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5