5-(3-methylbut-2-en-1-yl)-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 863175
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)C1OCCNC1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)C1CNCCO1)nc[nH]2)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)3-8-25-9-4-16-18(23-14-22-16)20(25)5-10-24(11-6-20)19(26)17-13-21-7-12-27-17/h3,14,17,21H,4-13H2,1-2H3,(H,22,23)
• InChIKey: KDRIGDLUSIKYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(morpholine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(morpholin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9551935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0069833
• LogD (pH = 7.4): -0.8996362
• Log P: -0.046167295
• 摩尔折射率: 106.1652 cm^3
• 极化性: 40.897472 Å^3
• 极化表面积: 73.49 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3