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

• ChemBase编号: 498537
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H22N6O3/c1-20-5-2-11-14(19-10-18-11)16(20)3-6-21(7-4-16)13(24)9-22-12(23)8-17-15(22)25/h10H,2-9H2,1H3,(H,17,25)(H,18,19)
• InChIKey: DMNDTCUWHOWEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.75743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1917405
• LogD (pH = 7.4): -2.7857459
• Log P: -2.4345353
• 摩尔折射率: 89.4766 cm^3
• 极化性: 34.07463 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: 5
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.79
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2