4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 772982
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)C1)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-27-17-6-2-14(3-7-17)11-21-8-9-22(13-19(21)25)20(26)15-10-18(24)23(12-15)16-4-5-16/h2-3,6-7,15-16H,4-5,8-13H2,1H3
• InChIKey: SDPJOOUVCWQFHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35763752
• LogD (pH = 7.4): -0.35763747
• Log P: -0.35763747
• 摩尔折射率: 98.8743 cm^3
• 极化性: 38.265743 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: -0.07
• LOG S: -3.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5