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

• ChemBase编号: 454802
• 分子式: C28H30N2O2
• 平均质量: 426.55
• 单一同位素质量: 426.23072821
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O2/c31-26(29-25-11-5-9-22-7-3-4-10-24(22)25)14-16-28(17-15-27(32)30-28)19-20-12-13-21-6-1-2-8-23(21)18-20/h1-4,6-8,10,12-13,18,25H,5,9,11,14-17,19H2,(H,29,31)(H,30,32)
• InChIKey: XLLDMVPXGBNFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.508934
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.540194
• LogD (pH = 7.4): 4.540194
• Log P: 4.5401945
• 摩尔折射率: 126.6878 cm^3
• 极化性: 50.45334 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.76
• LOG S: -4.8
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6