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

• ChemBase编号: 597535
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3CCNCC3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C18H33N5O2/c19-6-1-9-23-16-4-11-22(14-15(16)2-3-18(23)25)17(24)5-10-21-12-7-20-8-13-21/h15-16,20H,1-14,19H2/t15-,16+/m0/s1
• InChIKey: QRUVQIOJUWPJFV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.463616
• LogD (pH = 7.4): -6.3898644
• Log P: -2.2021122
• 摩尔折射率: 98.3207 cm^3
• 极化性: 38.698414 Å^3
• 极化表面积: 81.91 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: 2
• Log P: -0.62
• LOG S: -2.54
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6