methyl 4-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)butanoate

• ChemBase编号: 546668
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCCCC(=O)OC)CCC1=O
• Canonical SMILES: COC(=O)CCCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C24H30N2O5/c1-30-20-10-9-17(18-6-3-4-7-19(18)20)16-24(14-12-22(28)26-24)13-11-21(27)25-15-5-8-23(29)31-2/h3-4,6-7,9-10H,5,8,11-16H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: FXCVUPVALAQVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8188081
• LogD (pH = 7.4): 1.8188082
• Log P: 1.8188083
• 摩尔折射率: 116.6647 cm^3
• 极化性: 46.74 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.29
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9