1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 533852
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ncc[nH]1)O)CC1CCCC1
• InChI: InChI=1S/C19H30N4O2/c24-18(11-15-3-1-2-4-15)23-10-6-19(25)5-9-22(12-16(19)13-23)14-17-20-7-8-21-17/h7-8,15-16,25H,1-6,9-14H2,(H,20,21)/t16-,19-/m0/s1
• InChIKey: TUIKWIVSKLSQKO-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-cyclopentylethanone
• 别名: (4aS*,8aS*)-2-(cyclopentylacetyl)-7-(1H-imidazol-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 12.611173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1067123
• LogD (pH = 7.4): -0.0053942427
• Log P: 0.09650212
• 摩尔折射率: 96.5514 cm^3
• 极化性: 37.780846 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4