1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 838599
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O2/c1-4-8-25-9-5-15-18(22-13-21-15)20(25)6-10-24(11-7-20)19(26)16-12-17(14(2)3)27-23-16/h12-14H,4-11H2,1-3H3,(H,21,22)
• InChIKey: AGIMEVHAXYPBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-isopropyl-1,2-oxazole-3-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-isopropylisoxazol-3-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): -0.4845013
• LogD (pH = 7.4): 1.0437636
• Log P: 1.6616373
• 摩尔折射率: 105.2513 cm^3
• 极化性: 39.4321 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: 0.87
• LOG S: -2.64
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4