N-(4-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-4-oxobutyl)acetamide

• ChemBase编号: 861831
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCCNC(=O)C)CCC2
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14(23)20-11-5-9-17(24)22-12-6-10-19(13-22)15-7-3-4-8-16(15)21(2)18(19)25/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,20,23)
• InChIKey: BUDMDGOROQPTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}-4-oxobutyl)acetamide
• IUPAC传统名: N-(4-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}-4-oxobutyl)acetamide
• 别名: N-[4-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)-4-oxobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.461533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08141282
• LogD (pH = 7.4): 0.08141303
• Log P: 0.08141304
• 摩尔折射率: 94.6763 cm^3
• 极化性: 36.43534 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4