(3E)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hex-3-en-1-one

• ChemBase编号: 783411
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C/C=C/CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C/C=C/CC)nc[nH]2
• InChI: InChI=1S/C19H28N4O3/c1-3-4-5-6-16(24)22-11-8-19(9-12-22)18-15(20-14-21-18)7-10-23(19)17(25)13-26-2/h4-5,14H,3,6-13H2,1-2H3,(H,20,21)/b5-4+
• InChIKey: XBDPDPSQDFOAAJ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]hex-3-en-1-one
• 别名: 1'-[(3E)-hex-3-enoyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6387663
• LogD (pH = 7.4): -0.19632035
• Log P: -0.1842268
• 摩尔折射率: 100.364 cm^3
• 极化性: 38.038826 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.87
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5