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

• ChemBase编号: 659477
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1NC(=O)NC1)CC2
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O3/c26-16(12-2-1-3-12)25-7-4-13-15(22-11-21-13)19(25)5-8-24(9-6-19)17(27)14-10-20-18(28)23-14/h11-12,14H,1-10H2,(H,21,22)(H2,20,23,28)
• InChIKey: VFNLWMHJHJIRQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.254035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.087336
• LogD (pH = 7.4): -1.6448773
• Log P: -1.6327819
• 摩尔折射率: 100.5175 cm^3
• 极化性: 38.548473 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.45
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 2