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

• ChemBase编号: 403069
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C17H25N3O2S/c1-18-6-8-20-15-4-7-19(11-14(15)2-3-16(20)21)17(22)10-13-5-9-23-12-13/h5,9,12,14-15,18H,2-4,6-8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NDGGSPVCJYIGAR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9880097
• LogD (pH = 7.4): -1.9366716
• Log P: 0.19270746
• 摩尔折射率: 91.1738 cm^3
• 极化性: 35.421818 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.87
• LOG S: -2.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5