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

• ChemBase编号: 572262
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H26N6O/c25-18-3-2-15-12-23(13-17-20-5-6-21-17)10-4-16(15)24(18)9-1-8-22-11-7-19-14-22/h5-7,11,14-16H,1-4,8-10,12-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: CKIQWPMTCIXFEZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7259388
• LogD (pH = 7.4): -0.9161396
• Log P: -0.63850904
• 摩尔折射率: 96.0508 cm^3
• 极化性: 36.932716 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.07
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6