6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 761992
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC2(OCC2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC2(CC1)CCO2)NCCCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-20(23-12-3-5-18-4-1-2-11-22-18)17-6-7-19(24-16-17)25-13-8-21(9-14-25)10-15-27-21/h1-2,4,6-7,11,16H,3,5,8-10,12-15H2,(H,23,26)
• InChIKey: FTDJWPNLHLKXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(1-oxa-7-azaspiro[3.5]non-7-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.283041
• LogD (pH = 7.4): 1.4178389
• Log P: 1.4197272
• 摩尔折射率: 105.2677 cm^3
• 极化性: 39.74943 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6