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

• ChemBase编号: 863334
• 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)N(C1)C)CC2
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N6O3/c1-23-10-14(22-18(23)28)17(27)24-8-5-19(6-9-24)15-13(20-11-21-15)4-7-25(19)16(26)12-2-3-12/h11-12,14H,2-10H2,1H3,(H,20,21)(H,22,28)
• InChIKey: SLUCICMVEBFPPG-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)-1-methylimidazolidin-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-methylimidazolidin-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-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.287404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.308228
• LogD (pH = 7.4): -1.8657695
• Log P: -1.8536745
• 摩尔折射率: 100.8132 cm^3
• 极化性: 38.548473 Å^3
• 极化表面积: 101.64 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: 2
• Log P: -0.78
• LOG S: -2.66
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2