3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 475195
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCN(C(=O)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O5/c1-21(32)29-12-6-13-30(16-15-29)24(33)18-27(22-8-3-2-4-9-22)19-25(34)31(26(27)35)14-7-17-36-23-10-5-11-28-20-23/h2-5,8-11,20H,6-7,12-19H2,1H3
• InChIKey: VDIOAJBTWXVMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22180186
• LogD (pH = 7.4): -0.15291636
• Log P: -0.15194395
• 摩尔折射率: 132.678 cm^3
• 极化性: 51.4402 Å^3
• 极化表面积: 100.12 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 8