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

• ChemBase编号: 531453
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nc([nH]n3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-3-9-22-14-8-10-21(11-13(14)4-6-17(22)24)16(23)7-5-15-18-12(2)19-20-15/h13-14H,3-11H2,1-2H3,(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: DBAOVTBGPALSSD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26132515
• LogD (pH = 7.4): 0.25435016
• Log P: 0.26212192
• 摩尔折射率: 92.1285 cm^3
• 极化性: 34.795986 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5