1-(1'-{[3-(2-aminoethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 733480
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1cc(ccc1)CCN
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1)CCN)nc[nH]2
• InChI: InChI=1S/C22H31N5O2/c1-29-15-20(28)27-10-6-19-21(25-16-24-19)22(27)7-11-26(12-8-22)14-18-4-2-3-17(13-18)5-9-23/h2-4,13,16H,5-12,14-15,23H2,1H3,(H,24,25)
• InChIKey: FITARNAVWLGTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[3-(2-aminoethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(1'-{[3-(2-aminoethyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: 2-(3-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.351202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.050682
• LogD (pH = 7.4): -3.37548
• Log P: 0.055461444
• 摩尔折射率: 114.3873 cm^3
• 极化性: 44.086716 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.54
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6