(4aS,8aR)-6-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 825216
• 分子式: C16H23N9O2
• 平均质量: 373.41292
• 单一同位素质量: 373.19747102
• SMILES: n1(c(nnn1)N)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)Cn1nnnc1N
• InChI: InChI=1S/C16H23N9O2/c17-16-20-21-22-25(16)9-15(27)23-5-4-13-11(8-23)1-2-14(26)24(13)6-3-12-7-18-10-19-12/h7,10-11,13H,1-6,8-9H2,(H,18,19)(H2,17,20,22)/t11-,13+/m0/s1
• InChIKey: RLGNJSUXWHSQTF-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0128381
• LogD (pH = 7.4): -2.2758238
• Log P: -2.2238183
• 摩尔折射率: 109.5155 cm^3
• 极化性: 36.13829 Å^3
• 极化表面积: 138.92 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: 6
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.75
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 5