1-cyclohexyl-4-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 649827
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N1)CCC(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C29H37N3O4/c1-36-25-12-11-21(23-9-5-6-10-24(23)25)19-29(15-13-26(33)30-29)16-14-27(34)31-17-18-32(28(35)20-31)22-7-3-2-4-8-22/h5-6,9-12,22H,2-4,7-8,13-20H2,1H3,(H,30,33)
• InChIKey: JWLXIBOABPFQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one
• 别名: 1-cyclohexyl-4-(3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.163149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6390712
• LogD (pH = 7.4): 2.6390715
• Log P: 2.6390715
• 摩尔折射率: 137.9987 cm^3
• 极化性: 54.934685 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6