(4aR,8aS)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(2-phenylethyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 476317
• 分子式: C21H27N3OS2
• 平均质量: 401.58858
• 单一同位素质量: 401.1595545
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(CC3)CCc3ccccc3)CCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H27N3OS2/c1-26-21-22-18(15-27-21)20(25)24-11-5-8-17-14-23(13-10-19(17)24)12-9-16-6-3-2-4-7-16/h2-4,6-7,15,17,19H,5,8-14H2,1H3/t17-,19+/m1/s1
• InChIKey: MQYRKLNDNOZSLC-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(2-phenylethyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6-(2-phenylethyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-6-(2-phenylethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8044003
• LogD (pH = 7.4): 2.2529953
• Log P: 4.118648
• 摩尔折射率: 114.1029 cm^3
• 极化性: 43.867733 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: 3.38
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4