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

• ChemBase编号: 747919
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1NC(=O)CNC1)CC2
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N6O3/c26-15-10-20-9-14(23-15)18(28)24-7-4-19(5-8-24)16-13(21-11-22-16)3-6-25(19)17(27)12-1-2-12/h11-12,14,20H,1-10H2,(H,21,22)(H,23,26)
• InChIKey: NXFVRDXJXNNGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.4774 cm^3
• 极化性: 38.92139 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.758626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.810772
• LogD (pH = 7.4): -2.5076346
• Log P: -2.4590306

Provided by Chembridge

• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 3
• Log P: -2.38
• LOG S: -1.29