1-(1-methyl-1H-pyrrol-2-yl)-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethane-1,2-dione

• ChemBase编号: 463751
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1)c1n(ccc1)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-3-9-25-11-6-15-18(22-14-21-15)20(25)7-12-24(13-8-20)19(27)17(26)16-5-4-10-23(16)2/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: UNYCAUUUAYIDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.955411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7615689
• LogD (pH = 7.4): 0.60404074
• Log P: 0.9074051
• 摩尔折射率: 104.5105 cm^3
• 极化性: 39.564 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: 0.22
• LOG S: -3.39
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4