N,N-bis(prop-2-en-1-yl)-2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}acetamide

• ChemBase编号: 586574
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c12C3(N(CC(=O)N(CC=C)CC=C)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: C=CCN(C(=O)CN1CCc2c(C31CCCCC3)[nH]cn2)CC=C
• InChI: InChI=1S/C19H28N4O/c1-3-11-22(12-4-2)17(24)14-23-13-8-16-18(21-15-20-16)19(23)9-6-5-7-10-19/h3-4,15H,1-2,5-14H2,(H,20,21)
• InChIKey: QCPZJCBSBZNTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}acetamide
• IUPAC传统名: 2-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-(6',7'-dihydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridin]-5'(3'H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.581979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.023694217
• LogD (pH = 7.4): 1.7787498
• Log P: 2.0898173
• 摩尔折射率: 97.0942 cm^3
• 极化性: 37.322746 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.05
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6