1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 835569
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)C(=O)c2ccco2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H31N3O6/c1-35-21-9-4-6-19(16-21)27(18-24(32)30(26(27)34)20-7-2-3-8-20)17-23(31)28-11-13-29(14-12-28)25(33)22-10-5-15-36-22/h4-6,9-10,15-16,20H,2-3,7-8,11-14,17-18H2,1H3
• InChIKey: LHYDMGWHYGMFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.413211
• LogD (pH = 7.4): 1.4132111
• Log P: 1.4132111
• 摩尔折射率: 130.4897 cm^3
• 极化性: 50.144375 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.68
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 5