N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 354437
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C12(OCCC(NC(=O)CCc3cnccc3)C1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1cccnc1
• InChI: InChI=1S/C17H24N2O3/c20-16(4-3-14-2-1-8-18-13-14)19-15-5-9-22-17(12-15)6-10-21-11-7-17/h1-2,8,13,15H,3-7,9-12H2,(H,19,20)
• InChIKey: QAJIBPBLAYXBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(pyridin-3-yl)propanamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.434135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008852829
• LogD (pH = 7.4): 0.0994425
• Log P: 0.1007647
• 摩尔折射率: 83.3692 cm^3
• 极化性: 32.671703 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.51
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4