3-(azocan-1-yl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)propanamide

• ChemBase编号: 744203
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)CCN2CCCCCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1CN1CCCC1=O)CCN1CCCCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21(12-16-24-13-6-2-1-3-7-14-24)23-17-19-9-4-5-10-20(19)18-25-15-8-11-22(25)27/h4-5,9-10H,1-3,6-8,11-18H2,(H,23,26)
• InChIKey: YYRZRBWLNNHGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)propanamide
• 别名: 3-azocan-1-yl-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.838436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2889737
• LogD (pH = 7.4): -0.48040503
• Log P: 2.1811695
• 摩尔折射率: 109.1568 cm^3
• 极化性: 42.272583 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7