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

• ChemBase编号: 479702
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3cccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cccc1
• InChI: InChI=1S/C17H26N4O2/c1-18-7-11-21-15-6-10-20(12-14(15)4-5-16(21)22)17(23)13-19-8-2-3-9-19/h2-3,8-9,14-15,18H,4-7,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: PBRMYBKSVHOXHU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(1H-pyrrol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(pyrrol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(1H-pyrrol-1-ylacetyl)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): -3.6246564
• LogD (pH = 7.4): -2.5733182
• Log P: -0.4439393
• 摩尔折射率: 88.5005 cm^3
• 极化性: 34.46862 Å^3
• 极化表面积: 57.58 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: 0.4
• LOG S: -1.86
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5