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

• ChemBase编号: 558147
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O/c25-19-5-4-15-13-23(14-18-21-9-10-22-18)11-7-17(15)24(19)12-6-16-3-1-2-8-20-16/h1-3,8-10,15,17H,4-7,11-14H2,(H,21,22)/t15-,17+/m0/s1
• InChIKey: VIWYWIORJCUMMT-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3786762
• LogD (pH = 7.4): 0.010339875
• Log P: 0.21988963
• 摩尔折射率: 95.8778 cm^3
• 极化性: 37.369778 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.67
• LOG S: -0.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5