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

• ChemBase编号: 721408
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1n(cc(c1)C(=O)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cc(cn1C)C(=O)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H29N5O2/c1-15(28)17-11-18(25(2)12-17)13-26-9-6-22(7-10-26)20-19(23-14-24-20)5-8-27(22)21(29)16-3-4-16/h11-12,14,16H,3-10,13H2,1-2H3,(H,23,24)
• InChIKey: OCVRPVIYGYGTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[5-(cyclopropylcarbonyl)-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: 12.349855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3935833
• LogD (pH = 7.4): 0.2095063
• Log P: 0.3761584
• 摩尔折射率: 112.0405 cm^3
• 极化性: 42.592655 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.23
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4