2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 411307
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1c(ncs1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1scnc1C
• InChI: InChI=1S/C18H18N4O3S/c1-11-15(26-10-20-11)16(24)21-7-6-18(9-21)12-4-2-3-5-13(12)22(17(18)25)8-14(19)23/h2-5,10H,6-9H2,1H3,(H2,19,23)
• InChIKey: GQYMINLYJWZQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.228657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33574286
• LogD (pH = 7.4): -0.335729
• Log P: -0.33572882
• 摩尔折射率: 95.9787 cm^3
• 极化性: 36.234333 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.54
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3