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

• ChemBase编号: 606877
• 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(Cc3cn(nc3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23-14-18(13-22-23)15-24-11-10-20-19(16-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h2-6,13-14,19-20H,7-12,15-16H2,1H3/t19-,20+/m0/s1
• InChIKey: XZHXAPOVPXGTOZ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8587273
• LogD (pH = 7.4): 0.9115272
• Log P: 1.8809023
• 摩尔折射率: 115.2341 cm^3
• 极化性: 40.025085 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.99
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5