5-[(4-methoxynaphthalen-1-yl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 669197
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N2CC3(CC2CC(C3)(C)C)C)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O3/c1-27(2)16-21-17-28(3,18-27)19-31(21)26(33)12-14-29(13-11-25(32)30-29)15-20-9-10-24(34-4)23-8-6-5-7-22(20)23/h5-10,21H,11-19H2,1-4H3,(H,30,32)
• InChIKey: YGKORNMNWBHPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• 别名: 5-[(4-methoxy-1-naphthyl)methyl]-5-[3-oxo-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.528463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.10414
• LogD (pH = 7.4): 4.1041417
• Log P: 4.1041417
• 摩尔折射率: 133.8283 cm^3
• 极化性: 53.745514 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5