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

• ChemBase编号: 736091
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1ccc(cc1)CCC(O)(C)C)cccc2
• InChI: InChI=1S/C24H28N2O3/c1-23(2,29)14-12-17-8-10-18(11-9-17)21(27)26-15-5-13-24(16-26)19-6-3-4-7-20(19)25-22(24)28/h3-4,6-11,29H,5,12-16H2,1-2H3,(H,25,28)
• InChIKey: JZPJCKFBAWHKQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.176432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3141623
• LogD (pH = 7.4): 3.3141618
• Log P: 3.3141625
• 摩尔折射率: 115.2019 cm^3
• 极化性: 43.28644 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.49
• LOG S: -4.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4