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

• ChemBase编号: 498857
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cscc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H27N3O2S/c1-19-8-10-21-16-6-9-20(12-15(16)3-5-18(21)23)17(22)4-2-14-7-11-24-13-14/h7,11,13,15-16,19H,2-6,8-10,12H2,1H3/t15-,16+/m0/s1
• InChIKey: PDGBNUZGTLQBNN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(thiophen-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(thiophen-3-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[3-(3-thienyl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.492103
• Log P: 0.6372761
• 摩尔折射率: 95.7748 cm^3
• 极化性: 37.259354 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.543441

Provided by Chembridge

• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1