(4aS,8aR)-1-(3-methoxypropyl)-6-[2-(piperazin-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 399382
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3CCNCC3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCNCC1
• InChI: InChI=1S/C18H32N4O3/c1-25-12-2-8-22-16-5-9-21(13-15(16)3-4-17(22)23)18(24)14-20-10-6-19-7-11-20/h15-16,19H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: VJLFXWWJYZORCZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7158184
• LogD (pH = 7.4): -3.2138822
• Log P: -1.6891165
• 摩尔折射率: 96.715 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6