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

• ChemBase编号: 678735
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3ncnc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H27N5O3/c23-10-2-8-22-15-6-9-20(11-14(15)4-5-17(22)25)16(24)3-1-7-21-13-18-12-19-21/h12-15,23H,1-11H2/t14-,15+/m0/s1
• InChIKey: QVLOGTARKPCAEH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[4-(1H-1,2,4-triazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7464697
• LogD (pH = 7.4): -1.746227
• Log P: -1.7462239
• 摩尔折射率: 104.8102 cm^3
• 极化性: 35.529613 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.08
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7