1'-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 443099
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1oc(cc1)Cn1cncc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)Cn1cncc1)nc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-24-8-4-16-18(23-13-22-16)20(24)5-9-26(10-6-20)19(27)17-3-2-15(28-17)12-25-11-7-21-14-25/h2-3,7,11,13-14H,4-6,8-10,12H2,1H3,(H,22,23)
• InChIKey: OTMFFZVZFJJAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.438246
• LogD (pH = 7.4): -0.6090789
• Log P: -0.24521841
• 摩尔折射率: 105.4959 cm^3
• 极化性: 39.364414 Å^3
• 极化表面积: 83.19 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.13
• 极化表面积: 83.19 Å^2
• 可自由旋转的化学键: 3