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

• ChemBase编号: 387477
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)N)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H25N7O/c19-18-21-7-13(8-22-18)10-24-5-4-16-14(11-24)1-2-17(26)25(16)6-3-15-9-20-12-23-15/h7-9,12,14,16H,1-6,10-11H2,(H,20,23)(H2,19,21,22)/t14-,16+/m0/s1
• InChIKey: IBDNQSGIBIGVHK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.947733
• LogD (pH = 7.4): -1.4486725
• Log P: -0.7092547
• 摩尔折射率: 100.0184 cm^3
• 极化性: 37.63463 Å^3
• 极化表面积: 104.03 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5