(4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 491448
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-16-13-19(26-22-16)15-23-11-10-20-18(14-23)7-8-21(25)24(20)12-9-17-5-3-2-4-6-17/h2-6,13,18,20H,7-12,14-15H2,1H3/t18-,20+/m0/s1
• InChIKey: OXMZEDQBCJJZIZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-methylisoxazol-5-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): -0.6732437
• LogD (pH = 7.4): 1.0977032
• Log P: 1.868959
• 摩尔折射率: 102.2417 cm^3
• 极化性: 39.196625 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5