1-[(4aR,8aS)-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 522815
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2c(C)cccc2)[C@@H]2[C@@H](CN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-14-6-3-4-8-16(14)19(23)21-10-5-7-15-12-20(11-9-17(15)21)18(22)13-24-2/h3-4,6,8,15,17H,5,7,9-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: COJXUIIIGKMOOG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2-methylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-methylbenzoyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-6-(methoxyacetyl)-1-(2-methylbenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.833563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3145976
• LogD (pH = 7.4): 1.3145978
• Log P: 1.3145978
• 摩尔折射率: 93.4325 cm^3
• 极化性: 35.633217 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2