1'-(2-hydroxy-4-methylpentanoyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 794972
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C(CC(C)C)O)CC2
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)O)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)12-16(22)17(23)21-10-8-19(9-11-21)14-6-4-5-7-15(14)20(3)18(19)24/h4-7,13,16,22H,8-12H2,1-3H3
• InChIKey: PNKZLDUBHIVBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-hydroxy-4-methylpentanoyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(2-hydroxy-4-methylpentanoyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(2-hydroxy-4-methylpentanoyl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.164218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5107412
• LogD (pH = 7.4): 1.5107405
• Log P: 1.5107412
• 摩尔折射率: 92.4421 cm^3
• 极化性: 35.8354 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3