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

• ChemBase编号: 841829
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N6O3/c19-17(27)20-10-14(25)23-8-5-18(6-9-23)15-13(21-11-22-15)4-7-24(18)16(26)12-2-1-3-12/h11-12H,1-10H2,(H,21,22)(H3,19,20,27)
• InChIKey: KIYMKZDEXGQCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.347252
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3514435
• LogD (pH = 7.4): -1.9089836
• Log P: -1.8968893
• 摩尔折射率: 97.8445 cm^3
• 极化性: 37.43219 Å^3
• 极化表面积: 124.42 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: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 3