(4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 854411
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOCC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCOCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C18H28N4O3/c1-2-25-10-7-17(23)21-8-6-16-14(12-21)3-4-18(24)22(16)9-5-15-11-19-13-20-15/h11,13-14,16H,2-10,12H2,1H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: WFHHVAXFAYWTMD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-ethoxypropanoyl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5025033
• LogD (pH = 7.4): -0.76548946
• Log P: -0.71348405
• 摩尔折射率: 94.2677 cm^3
• 极化性: 36.453827 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7