3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 713608
• 分子式: C29H32N2O3
• 平均质量: 456.57598
• 单一同位素质量: 456.24129289
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC2CCCc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C29H32N2O3/c1-34-26-14-13-21(22-9-4-5-11-24(22)26)19-29(18-16-28(33)31-29)17-15-27(32)30-25-12-6-8-20-7-2-3-10-23(20)25/h2-5,7,9-11,13-14,25H,6,8,12,15-19H2,1H3,(H,30,32)(H,31,33)
• InChIKey: FZERBDLGLNTWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.37437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3825226
• LogD (pH = 7.4): 4.382523
• Log P: 4.382523
• 摩尔折射率: 133.151 cm^3
• 极化性: 52.94826 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.61
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6