6-(2-methoxypyridine-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 840743
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-19-16(8-5-11-22-19)20(26)24-12-9-21(10-13-24)14-17(21)18(25)23-15-6-3-2-4-7-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,25)
• InChIKey: DIYPXQYRRPGATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxypyridine-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-methoxypyridine-3-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-methoxy-3-pyridinyl)carbonyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.121041
• LogD (pH = 7.4): 2.121104
• Log P: 2.121105
• 摩尔折射率: 103.4303 cm^3
• 极化性: 38.86232 Å^3
• 极化表面积: 71.53 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: 1.2
• LOG S: -5.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3