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

• ChemBase编号: 532903
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O/c1-16-19(23-15-22-16)14-24-11-10-20-18(13-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h2-6,15,18,20H,7-14H2,1H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: PTWNYCXZPPFAEW-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3636863
• LogD (pH = 7.4): 0.5176819
• Log P: 1.3859435
• 摩尔折射率: 103.7545 cm^3
• 极化性: 40.037006 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5