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

• ChemBase编号: 503065
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1nc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H22N4O/c1-2-17-20-10-7-14(21-17)13-23-11-8-19(9-12-23)15-5-3-4-6-16(15)22-18(19)24/h3-7,10H,2,8-9,11-13H2,1H3,(H,22,24)
• InChIKey: IDXCZCRKIZZEQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80095917
• LogD (pH = 7.4): 2.3586059
• Log P: 2.6217504
• 摩尔折射率: 95.1913 cm^3
• 极化性: 35.88863 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3