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

• ChemBase编号: 381064
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C1NC(=O)N(C1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1NC(=O)N(C1)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O3/c1-3-14(25)24-7-4-12-15(20-11-19-12)18(24)5-8-23(9-6-18)16(26)13-10-22(2)17(27)21-13/h11,13H,3-10H2,1-2H3,(H,19,20)(H,21,27)
• InChIKey: VTAGKLFTZOTRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-({5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)imidazolidin-2-one
• 别名: 1-methyl-4-[(5-propionyl-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: 12.296198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3874898
• LogD (pH = 7.4): -1.9450299
• Log P: -1.9329349
• 摩尔折射率: 98.0409 cm^3
• 极化性: 37.43219 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: -0.62
• LOG S: -2.71
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2