3-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 644960
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CN1C(=O)CNC1=O)nc[nH]2
• InChI: InChI=1S/C18H26N6O3/c1-2-6-23-7-3-13-16(21-12-20-13)18(23)4-8-22(9-5-18)15(26)11-24-14(25)10-19-17(24)27/h12H,2-11H2,1H3,(H,19,27)(H,20,21)
• InChIKey: MQOWDPLDWAWMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.757513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8292432
• LogD (pH = 7.4): -2.2793894
• Log P: -1.5552047
• 摩尔折射率: 98.7492 cm^3
• 极化性: 37.73167 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.9
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4