(4aS,8aR)-6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 740467
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(sc(nn1)CC)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-2-18-21-22-20(26-18)23-12-11-17-16(14-23)8-9-19(25)24(17)13-10-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HKEJGGADXJLCAC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-phenylethyl)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): 2.902567
• LogD (pH = 7.4): 2.9025857
• Log P: 2.902586
• 摩尔折射率: 106.0887 cm^3
• 极化性: 39.741142 Å^3
• 极化表面积: 49.33 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: 2.72
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5