N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-phenylpyridine-2-carboxamide

• ChemBase编号: 439500
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1c(C(=O)NC2CC3(OCC2)CCOCC3)cccc1c1ccccc1
• Canonical SMILES: O=C(c1cccc(n1)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H24N2O3/c24-20(19-8-4-7-18(23-19)16-5-2-1-3-6-16)22-17-9-12-26-21(15-17)10-13-25-14-11-21/h1-8,17H,9-15H2,(H,22,24)
• InChIKey: BXEWUNMGMDJJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-phenylpyridine-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-phenylpyridine-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-6-phenylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0949526
• LogD (pH = 7.4): 2.0949566
• Log P: 2.0949566
• 摩尔折射率: 99.109 cm^3
• 极化性: 39.720505 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.7
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3