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

• ChemBase编号: 627405
• 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)CCCn3cncc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H28N4O3/c23-12-2-9-22-16-6-10-21(13-15(16)4-5-18(22)25)17(24)3-1-8-20-11-7-19-14-20/h7,11,14-16,23H,1-6,8-10,12-13H2/t15-,16+/m0/s1
• InChIKey: AYXPQHIMVVRANC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9152234
• LogD (pH = 7.4): -1.4510566
• Log P: -1.3823583
• 摩尔折射率: 94.5842 cm^3
• 极化性: 36.383995 Å^3
• 极化表面积: 78.67 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: -0.49
• LOG S: -2.63
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7