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

• ChemBase编号: 708372
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]c(=O)[nH]c1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)[nH]1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N6O3/c25-15(11-1-2-11)24-6-3-12-14(21-10-20-12)18(24)4-7-23(8-5-18)16(26)13-9-19-17(27)22-13/h9-11H,1-8H2,(H,20,21)(H2,19,22,27)
• InChIKey: UDZLPJLNSXYHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123457
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8741817
• LogD (pH = 7.4): -1.439143
• Log P: -1.4195322
• 摩尔折射率: 96.7695 cm^3
• 极化性: 36.471424 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: 0.09
• LOG S: -3.29
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 2