1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 517505
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)CCC1CCNCc1cnccc1)CC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CN1C(CCNCc2cccnc2)CCC1=O)O
• InChI: InChI=1S/C22H29N3O4/c1-28-20-5-2-6-21(12-20)29-16-19(26)15-25-18(7-8-22(25)27)9-11-24-14-17-4-3-10-23-13-17/h2-6,10,12-13,18-19,24,26H,7-9,11,14-16H2,1H3
• InChIKey: QAGPLGZEBFJVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-{2-[(pyridin-3-ylmethyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-{2-[(3-pyridinylmethyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.059507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3663158
• LogD (pH = 7.4): -1.0852537
• Log P: 0.7622343
• 摩尔折射率: 109.8482 cm^3
• 极化性: 43.261204 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.84
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 10