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

• ChemBase编号: 579159
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H24N6O4/c26-14-9-20-18(29)24(14)10-15(27)23-7-4-19(5-8-23)16-13(21-11-22-16)3-6-25(19)17(28)12-1-2-12/h11-12H,1-10H2,(H,20,29)(H,21,22)
• InChIKey: JRFYVVLHQRWSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-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-(cyclopropylcarbonyl)-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: 11.695994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8823984
• LogD (pH = 7.4): -2.4399562
• Log P: -2.4278445
• 摩尔折射率: 101.147 cm^3
• 极化性: 38.681255 Å^3
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -2.11
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 3