N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 623859
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)CCO1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H34N4O4/c1-2-22-9-3-4-17(22)14-21-18(25)6-5-16-7-10-23(11-8-16)19(26)15-24-12-13-28-20(24)27/h16-17H,2-15H2,1H3,(H,21,25)
• InChIKey: DPXYGLNALAYWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.968078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1663704
• LogD (pH = 7.4): -1.506445
• Log P: -0.05274592
• 摩尔折射率: 105.8699 cm^3
• 极化性: 41.273907 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7