(4aS,8aR)-6-[5-(hydroxymethyl)furan-2-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 688973
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oc(cc3)CO)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C21H25N3O4/c25-14-17-5-6-19(28-17)21(27)23-11-9-18-15(13-23)4-7-20(26)24(18)12-8-16-3-1-2-10-22-16/h1-3,5-6,10,15,18,25H,4,7-9,11-14H2/t15-,18+/m0/s1
• InChIKey: WJAPMLSQCUCHKE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(hydroxymethyl)furan-2-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(hydroxymethyl)furan-2-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[5-(hydroxymethyl)-2-furoyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.641023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20928572
• LogD (pH = 7.4): -0.16589783
• Log P: -0.16531314
• 摩尔折射率: 103.0094 cm^3
• 极化性: 39.395103 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.02
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5