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

• ChemBase编号: 650920
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-3-9-24-16-8-10-23(12-15(16)5-7-18(24)25)17-6-4-14(11-20-17)19-21-13(2)22-26-19/h4,6,11,15-16H,3,5,7-10,12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FYFGYUMYYBWAKD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2981002
• LogD (pH = 7.4): 2.380874
• Log P: 2.3820436
• 摩尔折射率: 110.6203 cm^3
• 极化性: 37.74147 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4