(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-imidazol-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 441784
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H24N4O2/c20-9-1-7-19-13-4-8-18(11-14-16-5-6-17-14)10-12(13)2-3-15(19)21/h5-6,12-13,20H,1-4,7-11H2,(H,16,17)/t12-,13+/m0/s1
• InChIKey: LZLGQHROEXHUMV-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7901318
• LogD (pH = 7.4): -1.4445033
• Log P: -1.235538
• 摩尔折射率: 80.4026 cm^3
• 极化性: 31.15291 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.27
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5