6-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 477083
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H19N3O3/c1-11-8-19(9-12(2)22-11)15(20)10-18-7-5-14-13(16(18)21)4-3-6-17-14/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
• InChIKey: BIMZUNYHUNFIDV-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,6-naphthyridin-5-one
• 别名: 6-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• Acid pKa: 16.24309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29397407
• LogD (pH = 7.4): 0.29689947
• Log P: 0.2969369
• 摩尔折射率: 81.3408 cm^3
• 极化性: 30.987707 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.35
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2