(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 759761
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H28N6O/c1-15-17(22-13-21-15)12-24-9-5-18-16(11-24)3-4-19(26)25(18)8-2-7-23-10-6-20-14-23/h6,10,13-14,16,18H,2-5,7-9,11-12H2,1H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: DDZDIFDBXJJDIZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9427702
• LogD (pH = 7.4): -1.597231
• Log P: -0.6603042
• 摩尔折射率: 101.1928 cm^3
• 极化性: 38.695686 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: 0.03
• LOG S: -3.13
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6