2-methyl-3-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 818383
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1c(C)oc3c1C(=O)CCC3)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-13-17(18-15(26)4-3-5-16(18)28-13)20(27)25-10-7-21(8-11-25)19-14(22-12-23-19)6-9-24(21)2/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: VDSJFPTUIZMHSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9525385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7947467
• LogD (pH = 7.4): 0.2451072
• Log P: 0.35663402
• 摩尔折射率: 106.7267 cm^3
• 极化性: 39.65385 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 1