6-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 787989
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1=NNC(=O)CC1)nc[nH]2
• InChI: InChI=1S/C18H26N6O2/c1-2-8-24-9-5-13-16(20-12-19-13)18(24)6-10-23(11-7-18)17(26)14-3-4-15(25)22-21-14/h12H,2-11H2,1H3,(H,19,20)(H,22,25)
• InChIKey: UGQKTEKCIRXNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.621792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.572876
• LogD (pH = 7.4): -1.0192189
• Log P: -0.26934916
• 摩尔折射率: 97.8841 cm^3
• 极化性: 37.20785 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.0
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3