1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 770145
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(n1c(ncc1)C(C)C)C)CC2
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)19-22-8-12-26(19)15(3)20(29)25-10-6-21(7-11-25)18-17(23-13-24-18)5-9-27(21)16(4)28/h8,12-15H,5-7,9-11H2,1-4H3,(H,23,24)
• InChIKey: VIENIZXBKSYZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 5-acetyl-1'-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3499775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3725364
• LogD (pH = 7.4): -0.11199824
• Log P: 0.032706544
• 摩尔折射率: 109.8505 cm^3
• 极化性: 42.075672 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3