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

• ChemBase编号: 388764
• 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(Cc3n(ccn3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1nc[nH]c1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C18H26N6O/c1-22-9-6-20-17(22)12-23-7-5-16-14(11-23)2-3-18(25)24(16)8-4-15-10-19-13-21-15/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: HASGBCSVPJIAPK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9876304
• LogD (pH = 7.4): -0.7848384
• Log P: -0.4572319
• 摩尔折射率: 95.8862 cm^3
• 极化性: 36.852203 Å^3
• 极化表面积: 70.05 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: 0.02
• LOG S: -3.02
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5