N-[2-(morpholin-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 334039
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCN2CCOCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C24H31N3O3/c28-22(25-12-13-27-14-16-30-17-15-27)8-10-24(11-9-23(29)26-24)18-20-6-3-5-19-4-1-2-7-21(19)20/h1-7H,8-18H2,(H,25,28)(H,26,29)
• InChIKey: GVLIJBOYNBMUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(4-morpholinyl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.464759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83198315
• LogD (pH = 7.4): 1.5992914
• Log P: 1.6270723
• 摩尔折射率: 116.987 cm^3
• 极化性: 46.795338 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -1.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8