(4aS,8aR)-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 441572
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cn(cc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H27N3O2/c1-3-8-21-16-7-10-20(13-15(16)4-5-17(21)22)18(23)11-14-6-9-19(2)12-14/h6,9,12,15-16H,3-5,7-8,10-11,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YUOVXUNEQCHIGK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(1-methylpyrrol-3-yl)acetyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95955896
• LogD (pH = 7.4): 0.95955944
• Log P: 0.95955944
• 摩尔折射率: 90.2717 cm^3
• 极化性: 34.697243 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4