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

• ChemBase编号: 465617
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1([C@H]2[C@H](CN(C(=O)CC3=CCCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-20-10-12-22-17-9-11-21(14-16(17)7-8-18(22)23)19(24)13-15-5-3-2-4-6-15/h5,16-17,20H,2-4,6-14H2,1H3/t16-,17+/m0/s1
• InChIKey: HLLRYVBEOSEQIQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(cyclohex-1-en-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(cyclohex-1-en-1-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclohex-1-en-1-ylacetyl)-1-[2-(methylamino)ethyl]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): -2.706268
• LogD (pH = 7.4): -1.6549292
• Log P: 0.4744499
• 摩尔折射率: 95.9734 cm^3
• 极化性: 37.2394 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: 1.96
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5