1-{1'-[2-(pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 621124
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-2-17(26)25-9-5-16-19(23-14-22-16)20(25)6-10-24(11-7-20)18(27)12-15-4-3-8-21-13-15/h3-4,8,13-14H,2,5-7,9-12H2,1H3,(H,22,23)
• InChIKey: IQBSNGGPFZTNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(pyridin-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 5-propionyl-1'-(pyridin-3-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90081114
• LogD (pH = 7.4): -0.37846342
• Log P: -0.3652222
• 摩尔折射率: 101.556 cm^3
• 极化性: 38.904102 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.2
• LOG S: -2.06
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3