1-{1-methyl-5-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 522309
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1n(cc(c1)C(=O)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cc(cn1C)C(=O)C)nc[nH]2)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)12-27-8-5-20-21(24-15-23-20)22(27)6-9-26(10-7-22)14-19-11-18(17(3)28)13-25(19)4/h11,13,15-16H,5-10,12,14H2,1-4H3,(H,23,24)
• InChIKey: XWPOFNSPYWFUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4421548
• LogD (pH = 7.4): 0.56875384
• Log P: 1.613771
• 摩尔折射率: 114.1143 cm^3
• 极化性: 43.55571 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.11
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5