1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 632413
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ncoc1C1CC1)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-8-25-9-5-15-18(22-12-21-15)20(25)6-10-24(11-7-20)19(26)16-17(14-3-4-14)27-13-23-16/h12-14H,2-11H2,1H3,(H,21,22)
• InChIKey: MAJOCLXXHKQUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3828791
• LogD (pH = 7.4): 0.1477779
• Log P: 0.77525735
• 摩尔折射率: 102.7165 cm^3
• 极化性: 38.708416 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4