1-[1'-(isoquinolin-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 556828
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-2-19(28)27-12-8-18-20(25-15-24-18)22(27)9-13-26(14-10-22)21-17-6-4-3-5-16(17)7-11-23-21/h3-7,11,15H,2,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: HIVQCAAOOPHUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(isoquinolin-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(isoquinolin-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-isoquinolin-1-yl-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52093315
• LogD (pH = 7.4): 1.9529146
• Log P: 2.048598
• 摩尔折射率: 109.8251 cm^3
• 极化性: 42.650272 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2