5-cyclopropanecarbonyl-1'-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 655744
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N4O/c1-18(15-19-5-3-2-4-6-19)16-27-13-10-24(11-14-27)22-21(25-17-26-22)9-12-28(24)23(29)20-7-8-20/h2-6,15,17,20H,7-14,16H2,1H3,(H,25,26)/b18-15+
• InChIKey: MJUVTOKOQFWAHD-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53572625
• LogD (pH = 7.4): 1.4448138
• Log P: 2.4482265
• 摩尔折射率: 116.7053 cm^3
• 极化性: 44.745663 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4