N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 487513
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(CCc2ncccc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCc1ccccn1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O2/c1-29(17-13-23-8-4-5-16-27-23)25(31)12-15-26(14-11-24(30)28-26)19-20-9-10-21-6-2-3-7-22(21)18-20/h2-10,16,18H,11-15,17,19H2,1H3,(H,28,30)
• InChIKey: ANPVMXFLHKFKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.305324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.831916
• LogD (pH = 7.4): 2.8753052
• Log P: 2.8758895
• 摩尔折射率: 121.423 cm^3
• 极化性: 48.501324 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8