3-methyl-1-[1-(6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 610876
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)c2cnc(N3CCC4(OCC4)CC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC2(CC1)CCO2)C
• InChI: InChI=1S/C23H33N3O3/c1-17(2)14-20(27)19-4-3-10-26(16-19)22(28)18-5-6-21(24-15-18)25-11-7-23(8-12-25)9-13-29-23/h5-6,15,17,19H,3-4,7-14,16H2,1-2H3
• InChIKey: SDBWOILYQNINHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-(1-{[6-(1-oxa-7-azaspiro[3.5]non-7-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4331887
• LogD (pH = 7.4): 2.5190036
• Log P: 2.520224
• 摩尔折射率: 114.332 cm^3
• 极化性: 43.296295 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5