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

• ChemBase编号: 391702
• 分子式: C29H29N3O2S
• 平均质量: 483.62446
• 单一同位素质量: 483.19804818
• SMILES: n1c(csc1CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1scc(n1)c1ccccc1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H29N3O2S/c1-32(19-27-30-25(20-35-27)23-8-3-2-4-9-23)28(34)14-16-29(15-13-26(33)31-29)18-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,31,33)
• InChIKey: WYQXGMLQKOLACQ-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.2903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.540094
• LogD (pH = 7.4): 4.540112
• Log P: 4.5401125
• 摩尔折射率: 138.7023 cm^3
• 极化性: 56.296288 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: 4.35
• LOG S: -5.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8