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

• ChemBase编号: 378426
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C18H26N2O5/c21-10-2-1-8-20-15-7-9-19(11-13(15)3-6-17(20)23)18(24)16-5-4-14(12-22)25-16/h4-5,13,15,21-22H,1-3,6-12H2/t13-,15+/m0/s1
• InChIKey: DAZVFWGYTFXALZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.639003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1033785
• LogD (pH = 7.4): -1.1033783
• Log P: -1.103378
• 摩尔折射率: 92.1788 cm^3
• 极化性: 35.053528 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.39
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6