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

• ChemBase编号: 625884
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3c(ncs3)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H29N3O3S/c1-14-17(26-13-20-14)5-7-18(23)21-10-8-16-15(12-21)4-6-19(24)22(16)9-3-11-25-2/h13,15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: OPKYKTWVDWVEQX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15649025
• LogD (pH = 7.4): 0.15681998
• Log P: 0.15682419
• 摩尔折射率: 101.5915 cm^3
• 极化性: 39.186745 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7