5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 678297
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H29N3O2S/c1-18-8-10-19(11-9-18)17-26(14-12-23(30)28-26)15-13-24(31)29-16-4-6-21(29)25-27-20-5-2-3-7-22(20)32-25/h2-3,5,7-11,21H,4,6,12-17H2,1H3,(H,28,30)
• InChIKey: NYFNIGKKBLNPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-(4-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.120338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1301246
• LogD (pH = 7.4): 4.1301675
• Log P: 4.1301684
• 摩尔折射率: 125.6777 cm^3
• 极化性: 50.041306 Å^3
• 极化表面积: 62.3 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: 3.28
• LOG S: -4.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6