N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 318561
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCC2(N3CCOCC3)CCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H37N3O3/c32-25(29-21-28(12-3-4-13-28)31-16-18-34-19-17-31)10-14-27(15-11-26(33)30-27)20-23-8-5-7-22-6-1-2-9-24(22)23/h1-2,5-9H,3-4,10-21H2,(H,29,32)(H,30,33)
• InChIKey: SWHZTVIRRNOLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1663749
• LogD (pH = 7.4): 2.6777906
• Log P: 2.9055429
• 摩尔折射率: 133.2898 cm^3
• 极化性: 53.438786 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: 3.8
• LOG S: -2.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8