5-ethyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 664201
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1noc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-25-10-7-15-18(22-13-21-15)20(25)8-11-24(12-9-20)19(26)17-14-5-3-4-6-16(14)27-23-17/h13H,2-12H2,1H3,(H,21,22)
• InChIKey: FVGYKPUCCLNLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59046936
• LogD (pH = 7.4): 0.8559367
• Log P: 1.2684063
• 摩尔折射率: 104.0957 cm^3
• 极化性: 38.635902 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2