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

• ChemBase编号: 861500
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1noc(c1)c1ccccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-25-19-11-6-5-10-17(19)23(22(25)28)12-7-13-26(15-23)21(27)18-14-20(29-24-18)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13,15H2,1H3
• InChIKey: NYOHJPPOPMVCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-phenyl-1,2-oxazole-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-phenyl-1,2-oxazole-3-carbonyl)spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-phenylisoxazol-3-yl)carbonyl]spiro[indole-3,3'-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): 2.832819
• LogD (pH = 7.4): 2.832819
• Log P: 2.832819
• 摩尔折射率: 109.1726 cm^3
• 极化性: 42.326942 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.74
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2