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

• ChemBase编号: 583855
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC2)CC1COCC1
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)CC1COCC1)nc[nH]2)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)3-8-24-9-4-18-19(22-15-21-18)20(24)6-10-23(11-7-20)13-17-5-12-25-14-17/h3,15,17H,4-14H2,1-2H3,(H,21,22)
• InChIKey: PNBVVVDBFYLCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(oxolan-3-ylmethyl)-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'-(oxolan-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-(tetrahydrofuran-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7203329
• LogD (pH = 7.4): -0.9882087
• Log P: 1.2438068
• 摩尔折射率: 103.5336 cm^3
• 极化性: 39.68852 Å^3
• 极化表面积: 44.39 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: 1.67
• LOG S: -2.13
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4