1-methyl-1'-(5-propyl-1,2-oxazole-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 553707
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c(onc1)CCC)CC2
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H23N3O3/c1-3-6-17-14(13-21-26-17)18(24)23-11-9-20(10-12-23)15-7-4-5-8-16(15)22(2)19(20)25/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: UFDNBIWJAIOQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-propyl-1,2-oxazole-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-propyl-1,2-oxazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-propylisoxazol-4-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8904866
• LogD (pH = 7.4): 1.8904871
• Log P: 1.8904871
• 摩尔折射率: 98.9596 cm^3
• 极化性: 36.840866 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3