1-{1'-[(2S)-2-hydroxy-2-phenylacetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 758739
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-2-17(26)25-11-8-16-19(23-14-22-16)21(25)9-12-24(13-10-21)20(28)18(27)15-6-4-3-5-7-15/h3-7,14,18,27H,2,8-13H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: KDHVTXCPRZWGCI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S)-2-hydroxy-2-phenylacetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2S)-2-hydroxy-2-phenylacetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: (1S)-2-oxo-1-phenyl-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.096783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31726322
• LogD (pH = 7.4): 0.12519358
• Log P: 0.13729177
• 摩尔折射率: 105.0511 cm^3
• 极化性: 40.42108 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3