(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 764328
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cnccc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c27-22-9-8-20-17-25(23(28)15-19-7-4-12-24-16-19)13-11-21(20)26(22)14-10-18-5-2-1-3-6-18/h4-5,7,12,16,20-21H,1-3,6,8-11,13-15,17H2/t20-,21+/m0/s1
• InChIKey: XUHRJUSIBDSYPT-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(pyridin-3-ylacetyl)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): 1.5532807
• LogD (pH = 7.4): 1.6331683
• Log P: 1.6343153
• 摩尔折射率: 110.4597 cm^3
• 极化性: 42.56366 Å^3
• 极化表面积: 53.51 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: 2.96
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5