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

• ChemBase编号: 641916
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C17H25N3O4/c1-18-7-9-20-14-6-8-19(10-12(14)2-5-16(20)22)17(23)15-4-3-13(11-21)24-15/h3-4,12,14,18,21H,2,5-11H2,1H3/t12-,14+/m0/s1
• InChIKey: GPKLMFKXNTYTCD-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.535719
• LogD (pH = 7.4): -3.4843807
• Log P: -1.3550019
• 摩尔折射率: 89.1009 cm^3
• 极化性: 34.089394 Å^3
• 极化表面积: 86.02 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: 2
• Log P: -1.02
• LOG S: -2.08
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5