1'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 438449
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1n(cnc1)CCOC)CC2
• Canonical SMILES: COCCn1cncc1CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H24N4O2/c1-25-11-10-23-14-20-12-15(23)13-22-8-6-19(7-9-22)16-4-2-3-5-17(16)21-18(19)24/h2-5,12,14H,6-11,13H2,1H3,(H,21,24)
• InChIKey: NTKCAWPPZODRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 极化性: 37.02359 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.236368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1564943
• LogD (pH = 7.4): 0.46894613
• Log P: 1.1168592
• 摩尔折射率: 98.5704 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.25