1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 843590
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]3[C@](CCN(C3)C(=O)C)(CC2)O)cc1
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)c1n[nH]nn1)O
• InChI: InChI=1S/C18H24N6O2/c1-13(25)24-9-7-18(26)6-8-23(11-16(18)12-24)10-14-2-4-15(5-3-14)17-19-21-22-20-17/h2-5,16,26H,6-12H2,1H3,(H,19,20,21,22)/t16-,18-/m1/s1
• InChIKey: XTQMULZKNHBWDN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[4-(2H-tetrazol-5-yl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 7.40038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6928263
• LogD (pH = 7.4): -1.1743757
• Log P: -1.0151421
• 摩尔折射率: 110.4555 cm^3
• 极化性: 37.82119 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3