(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 664691
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(Cc4sc5c(c4)cccc5)CC3)CCC2)c(nco1)C
• Canonical SMILES: Cc1ncoc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O2S/c1-15-21(27-14-23-15)22(26)25-9-4-6-17-12-24(10-8-19(17)25)13-18-11-16-5-2-3-7-20(16)28-18/h2-3,5,7,11,14,17,19H,4,6,8-10,12-13H2,1H3/t17-,19+/m1/s1
• InChIKey: VSILYSISQDECDV-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]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): -0.8095444
• LogD (pH = 7.4): 0.68707687
• Log P: 2.4746037
• 摩尔折射率: 110.5819 cm^3
• 极化性: 43.311226 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -1.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3