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

• ChemBase编号: 762621
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ncs3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1scnc1C
• InChI: InChI=1S/C19H25N3OS2/c1-14-18(25-13-20-14)12-21-8-7-17-15(11-21)4-5-19(23)22(17)9-6-16-3-2-10-24-16/h2-3,10,13,15,17H,4-9,11-12H2,1H3/t15-,17+/m0/s1
• InChIKey: ZMONXYZVVYPYAF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.6442161
• LogD (pH = 7.4): 1.0930868
• Log P: 2.288526
• 摩尔折射率: 102.915 cm^3
• 极化性: 39.652584 Å^3
• 极化表面积: 36.44 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: 2.4
• LOG S: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5