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

• ChemBase编号: 649947
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CN1C(=O)CCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CN1CCCCCC1=O
• InChI: InChI=1S/C20H29N5O3/c1-15(26)25-10-6-16-19(22-14-21-16)20(25)7-11-23(12-8-20)18(28)13-24-9-4-2-3-5-17(24)27/h14H,2-13H2,1H3,(H,21,22)
• InChIKey: XLMISTHKBWGNML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.902449
• LogD (pH = 7.4): -1.4599868
• Log P: -1.4478923
• 摩尔折射率: 104.1616 cm^3
• 极化性: 39.938778 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.42
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2