N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 430395
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: c12n(cc(n1)CCNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)ccs2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cscc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H22N4O2S2/c24-16(20-7-3-15-12-23-8-10-27-18(23)21-15)1-5-19(6-2-17(25)22-19)11-14-4-9-26-13-14/h4,8-10,12-13H,1-3,5-7,11H2,(H,20,24)(H,22,25)
• InChIKey: JDMFMLWHKDYUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.016063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4613892
• LogD (pH = 7.4): 1.4806054
• Log P: 1.4808562
• 摩尔折射率: 116.7932 cm^3
• 极化性: 40.381836 Å^3
• 极化表面积: 75.5 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.4
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 8