1'-[1-(methoxymethyl)cyclobutanecarbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 862202
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)C1(COC)CCC1)CCC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H24N2O3/c1-24-13-18(8-4-9-18)17(23)21-11-5-10-19(12-21)14-6-2-3-7-15(14)20-16(19)22/h2-3,6-7H,4-5,8-13H2,1H3,(H,20,22)
• InChIKey: ANTWHGYCAPAKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(methoxymethyl)cyclobutanecarbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[1-(methoxymethyl)cyclobutanecarbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[1-(methoxymethyl)cyclobutyl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9396904
• LogD (pH = 7.4): 1.9396901
• Log P: 1.9396908
• 摩尔折射率: 92.3296 cm^3
• 极化性: 35.183758 Å^3
• 极化表面积: 58.64 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: 2.0
• LOG S: -3.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3