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

• ChemBase编号: 792983
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)N
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-2-3-9-23-13-8-10-22(11-12(13)4-6-16(23)25)15(24)7-5-14-19-17(18)21-20-14/h12-13H,2-11H2,1H3,(H3,18,19,20,21)/t12-,13+/m0/s1
• InChIKey: GSEYHFIUWPOJKO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34931558
• LogD (pH = 7.4): 0.3454247
• Log P: 0.38146314
• 摩尔折射率: 96.4625 cm^3
• 极化性: 36.02225 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.19
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6