5-(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: 609091
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CC1C(=O)NC(=O)N1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CC1NC(=O)NC1=O)nc[nH]2
• InChI: InChI=1S/C18H26N6O3/c1-2-6-24-7-3-12-15(20-11-19-12)18(24)4-8-23(9-5-18)14(25)10-13-16(26)22-17(27)21-13/h11,13H,2-10H2,1H3,(H,19,20)(H2,21,22,26,27)
• InChIKey: ULKHRRASYRGWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(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: 5-(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: 5-[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: 9.638062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6039574
• LogD (pH = 7.4): -2.0565836
• Log P: -1.465875
• 摩尔折射率: 98.2972 cm^3
• 极化性: 37.73167 Å^3
• 极化表面积: 110.43 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: 3
• Log P: -0.57
• LOG S: -2.75
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 4