methyl (2S)-1-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 725881
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H30N2O5/c1-31-21-10-9-17(18-6-3-4-7-19(18)21)16-25(13-11-22(28)26-25)14-12-23(29)27-15-5-8-20(27)24(30)32-2/h3-4,6-7,9-10,20H,5,8,11-16H2,1-2H3,(H,26,28)/t20-,25?/m0/s1
• InChIKey: WRADFQADSGAOII-JINQPTGOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-(3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanoyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.258048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.134564
• LogD (pH = 7.4): 2.1345642
• Log P: 2.1345642
• 摩尔折射率: 119.3933 cm^3
• 极化性: 47.853607 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.09
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6