{9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 680159
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2ncccc2)CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)C(=O)c1ccccn1
• InChI: InChI=1S/C21H28N4O3/c1-16-12-18(28-23-16)14-24-9-5-21(6-10-24)7-11-25(13-17(21)15-26)20(27)19-4-2-3-8-22-19/h2-4,8,12,17,26H,5-7,9-11,13-15H2,1H3
• InChIKey: ROANMXBVZIDZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(3-methylisoxazol-5-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5665536
• LogD (pH = 7.4): -0.80217004
• Log P: 0.23019293
• 摩尔折射率: 106.9166 cm^3
• 极化性: 40.572582 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.55
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4