(4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 589789
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nc([nH]n3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N6O2/c1-12-19-15(21-20-12)4-6-16(24)22-10-7-14-13(11-22)3-5-17(25)23(14)9-2-8-18/h13-14H,2-11,18H2,1H3,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: DQTGWJHPSSSFHC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.040918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4804053
• LogD (pH = 7.4): -3.5915062
• Log P: -2.3343859
• 摩尔折射率: 95.6711 cm^3
• 极化性: 36.325443 Å^3
• 极化表面积: 108.21 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: -0.92
• LOG S: -2.27
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6