(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 359285
• 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)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H31N3O2/c20-10-4-11-22-17-9-12-21(14-16(17)7-8-18(22)23)19(24)13-15-5-2-1-3-6-15/h5,16-17H,1-4,6-14,20H2/t16-,17+/m0/s1
• InChIKey: ZRFOCNRCACNDTR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(cyclohex-1-en-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): -2.9066913
• LogD (pH = 7.4): -2.1823804
• Log P: 0.10182925
• 摩尔折射率: 96.0642 cm^3
• 极化性: 37.2394 Å^3
• 极化表面积: 66.64 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: 1.94
• LOG S: -3.29
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5