2-(3-chlorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 335293
• 分子式: C23H26ClN3O3
• 平均质量: 427.92384
• 单一同位素质量: 427.16626939
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3cc(Cl)ccc3)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H26ClN3O3/c24-19-3-1-2-17(14-19)15-21(28)26-16-20-4-7-23(30-20)8-12-27(13-9-23)22(29)18-5-10-25-11-6-18/h1-3,5-6,10-11,14,20H,4,7-9,12-13,15-16H2,(H,26,28)
• InChIKey: BZNHVEXZNWCJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.628722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8614624
• LogD (pH = 7.4): 1.8642962
• Log P: 1.8643324
• 摩尔折射率: 115.2695 cm^3
• 极化性: 44.44406 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.81
• LOG S: -6.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5