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

• ChemBase编号: 338362
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCCN2CCOCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H33N3O3/c29-23(26-13-4-14-28-15-17-31-18-16-28)9-11-25(12-10-24(30)27-25)19-21-7-3-6-20-5-1-2-8-22(20)21/h1-3,5-8H,4,9-19H2,(H,26,29)(H,27,30)
• InChIKey: IRKXUTZZNJTZNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17386812
• LogD (pH = 7.4): 1.5403703
• Log P: 1.6870321
• 摩尔折射率: 121.8524 cm^3
• 极化性: 48.639503 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -1.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9