1-[(3-methoxyphenyl)methyl]-4-[5-oxo-1-(propan-2-yl)pyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 532015
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)CN(C(=O)C1)C(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(2)23-12-16(10-18(23)24)20(26)22-8-7-21(19(25)13-22)11-15-5-4-6-17(9-15)27-3/h4-6,9,14,16H,7-8,10-13H2,1-3H3
• InChIKey: XSIDACYEACGAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[5-oxo-1-(propan-2-yl)pyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(1-isopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-isopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416523
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.049819086
• LogD (pH = 7.4): -0.04981903
• Log P: -0.049819026
• 摩尔折射率: 100.8305 cm^3
• 极化性: 38.984272 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5